3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

C31H48O2 — CID 162825663

IUPAC3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESC=C1CC2(CCC(C3CCC4CCCCC4(O)C3)C2)C2OC23CCCC(C3)C2C1CC2(C)C
InChIInChI=1S/C31H48O2/c1-20-15-29(14-11-22(16-29)21-9-10-24-8-4-5-12-30(24,32)17-21)27-31(33-27)13-6-7-23(18-31)26-25(20)19-28(26,2)3/h21-27,32H,1,4-19H2,2-3H3
InChIKeyRRQBGIZTCDDYPJ-UHFFFAOYSA-N
MW452.72 g/mol
LogP7.44
Rot. Bonds1

About 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 162825663) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID162825663
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESC=C1CC2(CCC(C3CCC4CCCCC4(O)C3)C2)C2OC23CCCC(C3)C2C1CC2(C)C
InChIInChI=1S/C31H48O2/c1-20-15-29(14-11-22(16-29)21-9-10-24-8-4-5-12-30(24,32)17-21)27-31(33-27)13-6-7-23(18-31)26-25(20)19-28(26,2)3/h21-27,32H,1,4-19H2,2-3H3
InChIKeyRRQBGIZTCDDYPJ-UHFFFAOYSA-N
XLogP7.44
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.44
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-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 162825663) is 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is C=C1CC2(CCC(C3CCC4CCCCC4(O)C3)C2)C2OC23CCCC(C3)C2C1CC2(C)C.
What is the InChIKey of 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is RRQBGIZTCDDYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-20-15-29(14-11-22(16-29)21-9-10-24-8-4-5-12-30(24,32)17-21)27-31(33-27)13-6-7-23(18-31)26-25(20)19-28(26,2)3/h21-27,32H,1,4-19H2,2-3H3.
What are the key properties of 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 452.72 g/mol, XLogP of 7.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 162825663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).