1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol

C27H44O2 — CID 162824627

IUPAC1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
SMILESC=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C27H44O2/c1-19-16-26(14-8-20(17-26)9-15-27(28)11-6-5-7-12-27)23-25(4,29-23)13-10-22-21(19)18-24(22,2)3/h20-23,28H,1,5-18H2,2-4H3/t20-,21+,22+,23+,25+,26+/m0/s1
InChIKeyCTGZKETZFACDNN-LRZWWFQQSA-N
MW400.65 g/mol
LogP6.81
Rot. Bonds3

About 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol

1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol (PubChem CID 162824627) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
PubChem CID162824627
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
SMILESC=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C27H44O2/c1-19-16-26(14-8-20(17-26)9-15-27(28)11-6-5-7-12-27)23-25(4,29-23)13-10-22-21(19)18-24(22,2)3/h20-23,28H,1,5-18H2,2-4H3/t20-,21+,22+,23+,25+,26+/m0/s1
InChIKeyCTGZKETZFACDNN-LRZWWFQQSA-N
XLogP6.81
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol (CID 162824627) is 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol is C=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
The InChIKey is CTGZKETZFACDNN-LRZWWFQQSA-N. The full InChI is InChI=1S/C27H44O2/c1-19-16-26(14-8-20(17-26)9-15-27(28)11-6-5-7-12-27)23-25(4,29-23)13-10-22-21(19)18-24(22,2)3/h20-23,28H,1,5-18H2,2-4H3/t20-,21+,22+,23+,25+,26+/m0/s1.
What are the key properties of 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol?
1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol has a molecular weight of 400.65 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 162824627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).