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

C30H44O5 — CID 11294680

IUPAC(1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)C(C)C)(C(=O)C(/C=C\C(C)(C)O)=C2O)C1(C)C
InChIInChI=1S/C30H44O5/c1-18(2)11-12-21-17-29(16-13-19(3)4)24(32)22(14-15-27(7,8)35)25(33)30(26(29)34,28(21,9)10)23(31)20(5)6/h11,13-15,20-21,32,35H,12,16-17H2,1-10H3/b15-14-/t21-,29-,30+/m1/s1
InChIKeyMSVZJGVMPBGWLG-JQCAVCAVSA-N
MW484.68 g/mol
LogP6.23
Rot. Bonds8

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

(1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 11294680) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID11294680
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)C(C)C)(C(=O)C(/C=C\C(C)(C)O)=C2O)C1(C)C
InChIInChI=1S/C30H44O5/c1-18(2)11-12-21-17-29(16-13-19(3)4)24(32)22(14-15-27(7,8)35)25(33)30(26(29)34,28(21,9)10)23(31)20(5)6/h11,13-15,20-21,32,35H,12,16-17H2,1-10H3/b15-14-/t21-,29-,30+/m1/s1
InChIKeyMSVZJGVMPBGWLG-JQCAVCAVSA-N
XLogP6.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.23
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'}

Analyze (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione with MolForge

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Related Compounds

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(1S,5S,7R,8S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 45112300
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4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris-(3-methyl-but-2-enyl)-6-(4-methyl-pent-3-enyl)-bicyclo[3.3.1]non-3-ene-2,9-dione
CID 5288591
13-Hydroxy-7,14-labdadien-6-one
CID 23757252
3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
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Dehydrohyperforin
CID 21590528
3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 122178953

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 11294680) is (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)C(C)C)(C(=O)C(/C=C\C(C)(C)O)=C2O)C1(C)C.
What is the InChIKey of (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is MSVZJGVMPBGWLG-JQCAVCAVSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(2)11-12-21-17-29(16-13-19(3)4)24(32)22(14-15-27(7,8)35)25(33)30(26(29)34,28(21,9)10)23(31)20(5)6/h11,13-15,20-21,32,35H,12,16-17H2,1-10H3/b15-14-/t21-,29-,30+/m1/s1.
What are the key properties of (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 484.68 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]-8,8-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 11294680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).