(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

C40H74O3Si2 — CID 87903785

About (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

(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 (PubChem CID 87903785) has the molecular formula C40H74O3Si2 and a molecular weight of 659.20 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 87903785
• Molecular Formula: C40H74O3Si2
• Molecular Weight: 659.20 g/mol
• Exact Mass: 658.52
• IUPAC Name: (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
• SMILES: C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H74O3Si2/c1-28(19-17-25-39(10,11)41)33-23-24-34-31(20-18-26-40(33,34)12)21-22-32-27-35(42-44(13,14)37(4,5)6)30(3)36(29(32)2)43-45(15,16)38(7,8)9/h21-22,28,30,33-36,41H,2,17-20,23-27H2,1,3-16H3/b31-21?,32-22-/t28-,30-,33+,34?,35+,36+,40+/m0/s1
• InChIKey: CYJYOTPHBUHGTP-SDWIWKMUSA-N
• XLogP: 12.01
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.20
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (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?

The InChIKey is CYJYOTPHBUHGTP-SDWIWKMUSA-N. The full InChI is InChI=1S/C40H74O3Si2/c1-28(19-17-25-39(10,11)41)33-23-24-34-31(20-18-26-40(33,34)12)21-22-32-27-35(42-44(13,14)37(4,5)6)30(3)36(29(32)2)43-45(15,16)38(7,8)9/h21-22,28,30,33-36,41H,2,17-20,23-27H2,1,3-16H3/b31-21?,32-22-/t28-,30-,33+,34?,35+,36+,40+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 659.20 g/mol, XLogP of 12.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 87903785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).