(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

C29H40O4 — CID 163121697

IUPAC(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
SMILESCCc1ccc(C[C@@H]2CC[C@@]3(CC[C@@H]4C[C@@]5(C)[C@@]6(O)[C@@H](OC)CC(=O)[C@@H]6[C@H]4[C@]35C)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/t18-,20+,23-,24-,25+,26+,27-,28+,29+/m0/s1
InChIKeyBTEWTRQQURVBJW-ZJJPXSNVSA-N
MW452.64 g/mol
LogP5.07
Rot. Bonds4

About (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

(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 (PubChem CID 163121697) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163121697
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(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
SMILESCCc1ccc(C[C@@H]2CC[C@@]3(CC[C@@H]4C[C@@]5(C)[C@@]6(O)[C@@H](OC)CC(=O)[C@@H]6[C@H]4[C@]35C)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/t18-,20+,23-,24-,25+,26+,27-,28+,29+/m0/s1
InChIKeyBTEWTRQQURVBJW-ZJJPXSNVSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc(C[C@@H]2CC[C@@]3(CC[C@@H]4C[C@@]5(C)[C@@]6(O)[C@@H](OC)CC(=O)[C@@H]6[C@H]4[C@]35C)C2)c(O)c1.
What is the InChIKey of (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?
The InChIKey is BTEWTRQQURVBJW-ZJJPXSNVSA-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/t18-,20+,23-,24-,25+,26+,27-,28+,29+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 163121697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).