(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C48H92O5Si3 — CID 101430828

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O[Si](CC)(CC)CC)[C@@H](OCCCO[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C48H92O5Si3/c1-15-54(16-2,17-3)51-36-26-35-50-46-44(52-55(18-4,19-5)20-6)37-41(39(11)45(46)53-56(21-7,22-8)23-9)30-29-40-28-25-34-48(14)42(31-32-43(40)48)38(10)27-24-33-47(12,13)49/h29-30,38,42-46,49H,11,15-28,31-37H2,1-10,12-14H3/b40-29+,41-30-/t38-,42-,43+,44+,45+,46-,48-/m1/s1
InChIKeyIJTXTJBOOALYKB-MWFAUIKHSA-N
MW833.52 g/mol
LogP14.17
Rot. Bonds25

About (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 101430828) has the molecular formula C48H92O5Si3 and a molecular weight of 833.52 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
PubChem CID101430828
Molecular FormulaC48H92O5Si3
Molecular Weight833.52 g/mol
Exact Mass832.63
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O[Si](CC)(CC)CC)[C@@H](OCCCO[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C48H92O5Si3/c1-15-54(16-2,17-3)51-36-26-35-50-46-44(52-55(18-4,19-5)20-6)37-41(39(11)45(46)53-56(21-7,22-8)23-9)30-29-40-28-25-34-48(14)42(31-32-43(40)48)38(10)27-24-33-47(12,13)49/h29-30,38,42-46,49H,11,15-28,31-37H2,1-10,12-14H3/b40-29+,41-30-/t38-,42-,43+,44+,45+,46-,48-/m1/s1
InChIKeyIJTXTJBOOALYKB-MWFAUIKHSA-N
XLogP14.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.52
LogP ≤ 514.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol with MolForge

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Related Compounds

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 11158699
(6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(diphenyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 162404926
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 164606421
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 102170136
(6S)-6-[(1R,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 87903785
cis-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 147596026
(1R,2S,3S,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
CID 87490920
[(3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methylheptan-2-yl]oxy-tert-butyl-dimethylsilane
CID 11967589
(2R,4Z)-4-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 174910674
(1R,2R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-ethyl-4-methylidenecyclohexane-1,3-diol
CID 54343824
(1R,2S,3S,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067054
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 163880615

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 101430828) is (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O[Si](CC)(CC)CC)[C@@H](OCCCO[Si](CC)(CC)CC)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
The InChIKey is IJTXTJBOOALYKB-MWFAUIKHSA-N. The full InChI is InChI=1S/C48H92O5Si3/c1-15-54(16-2,17-3)51-36-26-35-50-46-44(52-55(18-4,19-5)20-6)37-41(39(11)45(46)53-56(21-7,22-8)23-9)30-29-40-28-25-34-48(14)42(31-32-43(40)48)38(10)27-24-33-47(12,13)49/h29-30,38,42-46,49H,11,15-28,31-37H2,1-10,12-14H3/b40-29+,41-30-/t38-,42-,43+,44+,45+,46-,48-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 833.52 g/mol, XLogP of 14.17, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,4R,5S)-2-methylidene-3,5-bis(triethylsilyloxy)-4-(3-triethylsilyloxypropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 101430828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).