(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

C32H46O4 — CID 163010721

IUPAC(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23CCOC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O
InChIInChI=1S/C32H46O4/c1-20(2)11-10-16-30(9)24(14-12-21(3)4)19-31-17-18-36-28(31)25(15-13-22(5)6)27(34)32(30,29(31)35)26(33)23(7)8/h11-13,23-24H,10,14-19H2,1-9H3/t24-,30+,31+,32-/m0/s1
InChIKeyUFLRPJGNURHISL-FTVIZOJLSA-N
MW494.72 g/mol
LogP7.50
Rot. Bonds9

About (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (PubChem CID 163010721) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.

Molecular Properties

Compound Name(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID163010721
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23CCOC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O
InChIInChI=1S/C32H46O4/c1-20(2)11-10-16-30(9)24(14-12-21(3)4)19-31-17-18-36-28(31)25(15-13-22(5)6)27(34)32(30,29(31)35)26(33)23(7)8/h11-13,23-24H,10,14-19H2,1-9H3/t24-,30+,31+,32-/m0/s1
InChIKeyUFLRPJGNURHISL-FTVIZOJLSA-N
XLogP7.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione with MolForge

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Related Compounds

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Acurea
CID 3662
(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
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
Furohyperforin
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(2S,3aS,5S,7R)-2,3,4,5,6,7-Hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-5,9-bis(3-methyl-2-buten-1-yl)-7-(2-methyl-1-oxopropyl)-8H-3a,7-methanocycloocta(b)furan-8,10-dione
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Hypermongone G
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(1S,3S,8R,9R,10S)-9-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 145960412
(1S,3S,8R,9R,10S)-8-acetyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 145960915
(1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 16094885

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The IUPAC name of (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (CID 163010721) is (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione.
What is the SMILES notation for (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The canonical SMILES for (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23CCOC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O.
What is the InChIKey of (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
The InChIKey is UFLRPJGNURHISL-FTVIZOJLSA-N. The full InChI is InChI=1S/C32H46O4/c1-20(2)11-10-16-30(9)24(14-12-21(3)4)19-31-17-18-36-28(31)25(15-13-22(5)6)27(34)32(30,29(31)35)26(33)23(7)8/h11-13,23-24H,10,14-19H2,1-9H3/t24-,30+,31+,32-/m0/s1.
What are the key properties of (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione?
(1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione has a molecular weight of 494.72 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,10S)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione is sourced from PubChem (CID 163010721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).