(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione

C38H52O7 — CID 132566082

IUPAC(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
SMILESCC(C)=CCC[C@]1(C)C(CC=C(C)C)C[C@@]2(C[C@H](O)C(C)(C)O)C(=O)C3=C(OC(C)(C)[C@@H](O)C3)[C@]1(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C38H52O7/c1-23(2)14-13-19-36(9)26(18-17-24(3)4)21-37(22-29(40)34(5,6)44)31(42)27-20-28(39)35(7,8)45-32(27)38(36,33(37)43)30(41)25-15-11-10-12-16-25/h10-12,14-17,26,28-29,39-40,44H,13,18-22H2,1-9H3/t26?,28-,29-,36+,37+,38+/m0/s1
InChIKeyRDDUKJQVZHWJAA-KOEYGYRVSA-N
MW620.83 g/mol
LogP6.46
Rot. Bonds10

About (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione

(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione (PubChem CID 132566082) has the molecular formula C38H52O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione.

Molecular Properties

Compound Name(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
PubChem CID132566082
Molecular FormulaC38H52O7
Molecular Weight620.83 g/mol
Exact Mass620.37
IUPAC Name(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
SMILESCC(C)=CCC[C@]1(C)C(CC=C(C)C)C[C@@]2(C[C@H](O)C(C)(C)O)C(=O)C3=C(OC(C)(C)[C@@H](O)C3)[C@]1(C(=O)c1ccccc1)C2=O
InChIInChI=1S/C38H52O7/c1-23(2)14-13-19-36(9)26(18-17-24(3)4)21-37(22-29(40)34(5,6)44)31(42)27-20-28(39)35(7,8)45-32(27)38(36,33(37)43)30(41)25-15-11-10-12-16-25/h10-12,14-17,26,28-29,39-40,44H,13,18-22H2,1-9H3/t26?,28-,29-,36+,37+,38+/m0/s1
InChIKeyRDDUKJQVZHWJAA-KOEYGYRVSA-N
XLogP6.46
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The IUPAC name of (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione (CID 132566082) is (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione.
What is the SMILES notation for (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The canonical SMILES for (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione is CC(C)=CCC[C@]1(C)C(CC=C(C)C)C[C@@]2(C[C@H](O)C(C)(C)O)C(=O)C3=C(OC(C)(C)[C@@H](O)C3)[C@]1(C(=O)c1ccccc1)C2=O.
What is the InChIKey of (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
The InChIKey is RDDUKJQVZHWJAA-KOEYGYRVSA-N. The full InChI is InChI=1S/C38H52O7/c1-23(2)14-13-19-36(9)26(18-17-24(3)4)21-37(22-29(40)34(5,6)44)31(42)27-20-28(39)35(7,8)45-32(27)38(36,33(37)43)30(41)25-15-11-10-12-16-25/h10-12,14-17,26,28-29,39-40,44H,13,18-22H2,1-9H3/t26?,28-,29-,36+,37+,38+/m0/s1.
What are the key properties of (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione?
(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione has a molecular weight of 620.83 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione is sourced from PubChem (CID 132566082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).