3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one

C27H36O3 — CID 163134942

IUPAC3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
SMILESCOC1CC(=O)C2C3CC4CCC5(CCC(Cc6ccccc6)C5)C3(C)C4(C)C12O
InChIInChI=1S/C27H36O3/c1-24-19-10-12-26(11-9-18(16-26)13-17-7-5-4-6-8-17)25(24,2)20(14-19)23-21(28)15-22(30-3)27(23,24)29/h4-8,18-20,22-23,29H,9-16H2,1-3H3
InChIKeyHOYDPSPJTCNOEF-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.81
Rot. Bonds3

About 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one

3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one (PubChem CID 163134942) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one.

Molecular Properties

Compound Name3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
PubChem CID163134942
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
SMILESCOC1CC(=O)C2C3CC4CCC5(CCC(Cc6ccccc6)C5)C3(C)C4(C)C12O
InChIInChI=1S/C27H36O3/c1-24-19-10-12-26(11-9-18(16-26)13-17-7-5-4-6-8-17)25(24,2)20(14-19)23-21(28)15-22(30-3)27(23,24)29/h4-8,18-20,22-23,29H,9-16H2,1-3H3
InChIKeyHOYDPSPJTCNOEF-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one with MolForge

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Related Compounds

2-Hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162807002
(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162807003
14-Benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162812270
(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-14-benzyl-2-hydroxy-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
CID 162812271
15-Benzyl-2-hydroxy-3-methoxy-20-methylhexacyclo[10.7.1.01,9.02,6.07,20.012,16]icos-17-en-5-one
CID 162813058
(1S,2R,3R,6S,7S,9S,12R,15S,16S,20R)-15-benzyl-2-hydroxy-3-methoxy-20-methylhexacyclo[10.7.1.01,9.02,6.07,20.012,16]icos-17-en-5-one
CID 162813059
CID 162942323
CID 162942323
CID 162942324
CID 162942324
3-[(4-Ethyl-2-hydroxyphenyl)methyl]-7'-hydroxy-6'-methoxy-1',8'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-4'-one
CID 163121696
(1R,1'R,2'S,3R,3'R,6'S,7'R,8'R,10'R)-3-[(4-ethyl-2-hydroxyphenyl)methyl]-7'-hydroxy-6'-methoxy-1',8'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-4'-one
CID 163121697
3'-Hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
CID 163127883
(1S,1'R,2'S,3R,3'R,4'S,7'R,8'S,10'S)-3'-hydroxy-3-[(2-hydroxyphenyl)methyl]-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one
CID 163127884

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The IUPAC name of 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one (CID 163134942) is 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one.
What is the SMILES notation for 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The canonical SMILES for 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one is COC1CC(=O)C2C3CC4CCC5(CCC(Cc6ccccc6)C5)C3(C)C4(C)C12O.
What is the InChIKey of 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
The InChIKey is HOYDPSPJTCNOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-24-19-10-12-26(11-9-18(16-26)13-17-7-5-4-6-8-17)25(24,2)20(14-19)23-21(28)15-22(30-3)27(23,24)29/h4-8,18-20,22-23,29H,9-16H2,1-3H3.
What are the key properties of 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one?
3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one has a molecular weight of 408.58 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3'-hydroxy-4'-methoxy-1',2'-dimethylspiro[cyclopentane-1,13'-tetracyclo[6.5.0.02,10.03,7]tridecane]-6'-one is sourced from PubChem (CID 163134942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).