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

C29H40O4 — CID 163121696

IUPAC3-[(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
SMILESCCc1ccc(CC2CCC3(CCC4CC5(C)C6(O)C(OC)CC(=O)C6C4C35C)C2)c(O)c1
InChIInChI=1S/C29H40O4/c1-5-17-6-7-19(21(30)13-17)12-18-8-10-28(15-18)11-9-20-16-26(2)27(28,3)24(20)25-22(31)14-23(33-4)29(25,26)32/h6-7,13,18,20,23-25,30,32H,5,8-12,14-16H2,1-4H3
InChIKeyBTEWTRQQURVBJW-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.07
Rot. Bonds4

About 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

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 (PubChem CID 163121696) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163121696
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name3-[(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
SMILESCCc1ccc(CC2CCC3(CCC4CC5(C)C6(O)C(OC)CC(=O)C6C4C35C)C2)c(O)c1
InChIInChI=1S/C29H40O4/c1-5-17-6-7-19(21(30)13-17)12-18-8-10-28(15-18)11-9-20-16-26(2)27(28,3)24(20)25-22(31)14-23(33-4)29(25,26)32/h6-7,13,18,20,23-25,30,32H,5,8-12,14-16H2,1-4H3
InChIKeyBTEWTRQQURVBJW-UHFFFAOYSA-N
XLogP5.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(CC2CCC3(CCC4CC5(C)C6(O)C(OC)CC(=O)C6C4C35C)C2)c(O)c1.
What is the InChIKey of 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?
The InChIKey is BTEWTRQQURVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-5-17-6-7-19(21(30)13-17)12-18-8-10-28(15-18)11-9-20-16-26(2)27(28,3)24(20)25-22(31)14-23(33-4)29(25,26)32/h6-7,13,18,20,23-25,30,32H,5,8-12,14-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 452.64 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163121696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).