(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

C33H42O5 — CID 14502638

IUPAC(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESC=C(C)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C(O)/C(=C(/O)c2ccccc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27-/t24-,26-,32+/m0/s1
InChIKeyXMVYTWVWYJLUHK-NNJXAQPRSA-N
MW518.69 g/mol
LogP7.36
Rot. Bonds8

About (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 14502638) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
PubChem CID14502638
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESC=C(C)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C(O)/C(=C(/O)c2ccccc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27-/t24-,26-,32+/m0/s1
InChIKeyXMVYTWVWYJLUHK-NNJXAQPRSA-N
XLogP7.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (CID 14502638) is (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is C=C(C)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C(O)/C(=C(/O)c2ccccc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is XMVYTWVWYJLUHK-NNJXAQPRSA-N. The full InChI is InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27-/t24-,26-,32+/m0/s1.
What are the key properties of (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 518.69 g/mol, XLogP of 7.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 14502638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).