(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C31H48O5 — CID 163044486

IUPAC(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC[C@@H](C)C(=O)[C@]12C(=O)C(CCC(C)(C)O)=C(O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C31H48O5/c1-11-21(6)24(32)31-26(34)23(15-16-28(7,8)36)25(33)30(27(31)35,17-14-20(4)5)18-22(29(31,9)10)13-12-19(2)3/h12,14,21-22,33,36H,11,13,15-18H2,1-10H3/t21-,22-,30+,31-/m1/s1
InChIKeyVQVLNWYUSDHDBZ-CDFCBCNWSA-N
MW500.72 g/mol
LogP6.85
Rot. Bonds10

About (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 163044486) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID163044486
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC[C@@H](C)C(=O)[C@]12C(=O)C(CCC(C)(C)O)=C(O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O
InChIInChI=1S/C31H48O5/c1-11-21(6)24(32)31-26(34)23(15-16-28(7,8)36)25(33)30(27(31)35,17-14-20(4)5)18-22(29(31,9)10)13-12-19(2)3/h12,14,21-22,33,36H,11,13,15-18H2,1-10H3/t21-,22-,30+,31-/m1/s1
InChIKeyVQVLNWYUSDHDBZ-CDFCBCNWSA-N
XLogP6.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 163044486) is (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC[C@@H](C)C(=O)[C@]12C(=O)C(CCC(C)(C)O)=C(O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O.
What is the InChIKey of (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is VQVLNWYUSDHDBZ-CDFCBCNWSA-N. The full InChI is InChI=1S/C31H48O5/c1-11-21(6)24(32)31-26(34)23(15-16-28(7,8)36)25(33)30(27(31)35,17-14-20(4)5)18-22(29(31,9)10)13-12-19(2)3/h12,14,21-22,33,36H,11,13,15-18H2,1-10H3/t21-,22-,30+,31-/m1/s1.
What are the key properties of (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 500.72 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-4-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-1-[(2R)-2-methylbutanoyl]-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 163044486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).