cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol

C30H50O — CID 24873746

IUPACcis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12
InChIInChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1
InChIKeyOPDQSNQDIGJUIR-FEHKDBFISA-N
MW426.73 g/mol
LogP8.79
Rot. Bonds6

About cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol

cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol (PubChem CID 24873746) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol
PubChem CID24873746
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Namecis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12
InChIInChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1
InChIKeyOPDQSNQDIGJUIR-FEHKDBFISA-N
XLogP8.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol (CID 24873746) is cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12.
What is the InChIKey of cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
The InChIKey is OPDQSNQDIGJUIR-FEHKDBFISA-N. The full InChI is InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol?
cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol has a molecular weight of 426.73 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 24873746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).