3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol

C22H36O2 — CID 162828345

IUPAC3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol
SMILESC=C1CC2(CCC(CCCO)C2)C2OC2(C)CCC2C1CC2(C)C
InChIInChI=1S/C22H36O2/c1-15-12-22(10-7-16(13-22)6-5-11-23)19-21(4,24-19)9-8-18-17(15)14-20(18,2)3/h16-19,23H,1,5-14H2,2-4H3
InChIKeyWWFQNQDKJOQFIV-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.11
Rot. Bonds3

About 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol

3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol (PubChem CID 162828345) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol.

Molecular Properties

Compound Name3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol
PubChem CID162828345
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol
SMILESC=C1CC2(CCC(CCCO)C2)C2OC2(C)CCC2C1CC2(C)C
InChIInChI=1S/C22H36O2/c1-15-12-22(10-7-16(13-22)6-5-11-23)19-21(4,24-19)9-8-18-17(15)14-20(18,2)3/h16-19,23H,1,5-14H2,2-4H3
InChIKeyWWFQNQDKJOQFIV-UHFFFAOYSA-N
XLogP5.11
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol?
The IUPAC name of 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol (CID 162828345) is 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol.
What is the SMILES notation for 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol?
The canonical SMILES for 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol is C=C1CC2(CCC(CCCO)C2)C2OC2(C)CCC2C1CC2(C)C.
What is the InChIKey of 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol?
The InChIKey is WWFQNQDKJOQFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-15-12-22(10-7-16(13-22)6-5-11-23)19-21(4,24-19)9-8-18-17(15)14-20(18,2)3/h16-19,23H,1,5-14H2,2-4H3.
What are the key properties of 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol?
3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol has a molecular weight of 332.53 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)propan-1-ol is sourced from PubChem (CID 162828345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).