(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol

C26H44O5 — CID 142882347

IUPAC(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
SMILESCC(OCCC(C)(C)O)C1CCC2/C(=C/C=C3/CC(O)C(C)(O)[C@H](O)C3)CCCC21C
InChIInChI=1S/C26H44O5/c1-17(31-14-13-24(2,3)29)20-10-11-21-19(7-6-12-25(20,21)4)9-8-18-15-22(27)26(5,30)23(28)16-18/h8-9,17,20-23,27-30H,6-7,10-16H2,1-5H3/b18-8-,19-9+/t17?,20?,21?,22?,23-,25?,26?/m1/s1
InChIKeyOPRPRWWONUWZKE-LOKHKLIRSA-N
MW436.63 g/mol
LogP3.89
Rot. Bonds6

About (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol

(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol (PubChem CID 142882347) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
PubChem CID142882347
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
SMILESCC(OCCC(C)(C)O)C1CCC2/C(=C/C=C3/CC(O)C(C)(O)[C@H](O)C3)CCCC21C
InChIInChI=1S/C26H44O5/c1-17(31-14-13-24(2,3)29)20-10-11-21-19(7-6-12-25(20,21)4)9-8-18-15-22(27)26(5,30)23(28)16-18/h8-9,17,20-23,27-30H,6-7,10-16H2,1-5H3/b18-8-,19-9+/t17?,20?,21?,22?,23-,25?,26?/m1/s1
InChIKeyOPRPRWWONUWZKE-LOKHKLIRSA-N
XLogP3.89
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol with MolForge

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Related Compounds

trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 142882365
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
trans-(1R,3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 158806111
6-[2-[7a-methyl-1-[1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,8-diol
CID 75292687
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6398761
trans-(1R,3S,5E)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 12019456
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 122525234
trans-(1S,3E,5R)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-2-methylidenecyclohexan-1-ol
CID 122493181
(1R,2R,4E,6R)-4-[(2E)-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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol
CID 73291977
(1R,2R,4Z,6R)-4-[(2E)-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]-6-(4-hydroxybutoxy)-1-methylcyclohexane-1,2-diol
CID 73294293
4-[(1R)-1-[4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]-2-methylbutan-2-ol
CID 90725524
trans-(1R,3R)-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-(methoxymethyl)cyclohexane-1,2,3-triol
CID 58673000

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?
The IUPAC name of (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol (CID 142882347) is (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol.
What is the SMILES notation for (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?
The canonical SMILES for (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol is CC(OCCC(C)(C)O)C1CCC2/C(=C/C=C3/CC(O)C(C)(O)[C@H](O)C3)CCCC21C.
What is the InChIKey of (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?
The InChIKey is OPRPRWWONUWZKE-LOKHKLIRSA-N. The full InChI is InChI=1S/C26H44O5/c1-17(31-14-13-24(2,3)29)20-10-11-21-19(7-6-12-25(20,21)4)9-8-18-15-22(27)26(5,30)23(28)16-18/h8-9,17,20-23,27-30H,6-7,10-16H2,1-5H3/b18-8-,19-9+/t17?,20?,21?,22?,23-,25?,26?/m1/s1.
What are the key properties of (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol?
(3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol has a molecular weight of 436.63 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2E)-2-[1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol is sourced from PubChem (CID 142882347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).