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

C31H46O4 — CID 122386384

IUPAC(1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCCC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C(O)[C@](CC=C(C)C)(CC[C@]1(C)CCC=C(C)C)C2=O
InChIInChI=1S/C31H46O4/c1-10-23(8)25(32)31-27(34)24(14-13-21(4)5)26(33)30(28(31)35,17-15-22(6)7)19-18-29(31,9)16-11-12-20(2)3/h12-13,15,23,33H,10-11,14,16-19H2,1-9H3/t23?,29-,30-,31-/m0/s1
InChIKeyPCDBLTMDEOQPKQ-JBHINPNHSA-N
MW482.71 g/mol
LogP7.80
Rot. Bonds10

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

(1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 122386384) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID122386384
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCCC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C(O)[C@](CC=C(C)C)(CC[C@]1(C)CCC=C(C)C)C2=O
InChIInChI=1S/C31H46O4/c1-10-23(8)25(32)31-27(34)24(14-13-21(4)5)26(33)30(28(31)35,17-15-22(6)7)19-18-29(31,9)16-11-12-20(2)3/h12-13,15,23,33H,10-11,14,16-19H2,1-9H3/t23?,29-,30-,31-/m0/s1
InChIKeyPCDBLTMDEOQPKQ-JBHINPNHSA-N
XLogP7.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 122386384) is (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CCC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)=C(O)[C@](CC=C(C)C)(CC[C@]1(C)CCC=C(C)C)C2=O.
What is the InChIKey of (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is PCDBLTMDEOQPKQ-JBHINPNHSA-N. The full InChI is InChI=1S/C31H46O4/c1-10-23(8)25(32)31-27(34)24(14-13-21(4)5)26(33)30(28(31)35,17-15-22(6)7)19-18-29(31,9)16-11-12-20(2)3/h12-13,15,23,33H,10-11,14,16-19H2,1-9H3/t23?,29-,30-,31-/m0/s1.
What are the key properties of (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 482.71 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 122386384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).