(6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol

C39H74O2Si2 — CID 59054915

IUPAC(6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol
SMILESC=C1/C(=C\C=C/[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O2Si2/c1-17-25-39(12)32(23-24-34(39)29(2)20-19-26-38(10,11)40)22-18-21-31-27-33(41-43(15,16)37(7,8)9)28-35(30(31)3)42(13,14)36(4,5)6/h18,21-22,29,32-35,40H,3,17,19-20,23-28H2,1-2,4-16H3/b22-18-,31-21-/t29-,32-,33-,34-,35+,39+/m1/s1
InChIKeyFHLKQQDZHHYROR-PVSYMSKBSA-N
MW631.19 g/mol
LogP12.50
Rot. Bonds12

About (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol

(6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol (PubChem CID 59054915) has the molecular formula C39H74O2Si2 and a molecular weight of 631.19 g/mol. Its IUPAC name is (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol
PubChem CID59054915
Molecular FormulaC39H74O2Si2
Molecular Weight631.19 g/mol
Exact Mass630.52
IUPAC Name(6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol
SMILESC=C1/C(=C\C=C/[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H74O2Si2/c1-17-25-39(12)32(23-24-34(39)29(2)20-19-26-38(10,11)40)22-18-21-31-27-33(41-43(15,16)37(7,8)9)28-35(30(31)3)42(13,14)36(4,5)6/h18,21-22,29,32-35,40H,3,17,19-20,23-28H2,1-2,4-16H3/b22-18-,31-21-/t29-,32-,33-,34-,35+,39+/m1/s1
InChIKeyFHLKQQDZHHYROR-PVSYMSKBSA-N
XLogP12.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.19
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol with MolForge

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Related Compounds

(6S)-6-[(1R,3S)-3-[(E,3Z)-3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
CID 58896085
[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58896092
[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 91197503
(6S)-6-[(1R,3S)-3-[3-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
CID 91555276
(6S)-6-[(1R,3S)-3-[(E,3Z)-3-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]prop-1-enyl]-1,2,2-trimethylcyclopentyl]-1,1,1-trifluoro-2-(trifluoromethyl)heptan-2-ol
CID 91866214
[(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluorocyclohexyl]oxy-tert-butyl-dimethylsilane
CID 174116946
(1R,3aR,4S,7aR)-1-[(E,2S)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 58221243
(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a-tetrahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
CID 11987741
(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5-hexahydroinden-4-yl]ethylidene]-4-methylidenecyclohexan-1-ol
CID 42626823
24R,25-Dihydroxycholecalciferol, tris-TMS, # 1
CID 91751724
(5Z,7E)-3,25,26-Tris[(trimethylsilyl)oxy]-9,10-secocholesta-5,7,10-triene
CID 5370694
21,25-Dihydroxy-vitamin D3, 3TMS derivative
CID 5371828

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol (CID 59054915) is (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol is C=C1/C(=C\C=C/[C@@H]2CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]2(C)CCC)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol?
The InChIKey is FHLKQQDZHHYROR-PVSYMSKBSA-N. The full InChI is InChI=1S/C39H74O2Si2/c1-17-25-39(12)32(23-24-34(39)29(2)20-19-26-38(10,11)40)22-18-21-31-27-33(41-43(15,16)37(7,8)9)28-35(30(31)3)42(13,14)36(4,5)6/h18,21-22,29,32-35,40H,3,17,19-20,23-28H2,1-2,4-16H3/b22-18-,31-21-/t29-,32-,33-,34-,35+,39+/m1/s1.
What are the key properties of (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol?
(6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol has a molecular weight of 631.19 g/mol, XLogP of 12.50, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,2R,3S)-3-[(Z,3Z)-3-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]prop-1-enyl]-2-methyl-2-propylcyclopentyl]-2-methylheptan-2-ol is sourced from PubChem (CID 59054915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).