(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

C33H46O6 — CID 155555107

IUPAC(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)(O)CCC[C@@]1(C)[C@H](CCC(C)(C)O)C[C@@]23CCC(C)(C)OC2=C(C(=O)c2ccccc2)C(=O)[C@@H]1C3=O
InChIInChI=1S/C33H46O6/c1-29(2,37)15-11-16-32(7)22(14-17-30(3,4)38)20-33-19-18-31(5,6)39-28(33)23(26(35)24(32)27(33)36)25(34)21-12-9-8-10-13-21/h8-10,12-13,22,24,37-38H,11,14-20H2,1-7H3/t22-,24-,32+,33-/m1/s1
InChIKeyFIIKBGSSQPBQGO-XMHFCOLBSA-N
MW538.73 g/mol
LogP5.99
Rot. Bonds9

About (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (PubChem CID 155555107) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.

Molecular Properties

Compound Name(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID155555107
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)(O)CCC[C@@]1(C)[C@H](CCC(C)(C)O)C[C@@]23CCC(C)(C)OC2=C(C(=O)c2ccccc2)C(=O)[C@@H]1C3=O
InChIInChI=1S/C33H46O6/c1-29(2,37)15-11-16-32(7)22(14-17-30(3,4)38)20-33-19-18-31(5,6)39-28(33)23(26(35)24(32)27(33)36)25(34)21-12-9-8-10-13-21/h8-10,12-13,22,24,37-38H,11,14-20H2,1-7H3/t22-,24-,32+,33-/m1/s1
InChIKeyFIIKBGSSQPBQGO-XMHFCOLBSA-N
XLogP5.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The IUPAC name of (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (CID 155555107) is (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.
What is the SMILES notation for (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The canonical SMILES for (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is CC(C)(O)CCC[C@@]1(C)[C@H](CCC(C)(C)O)C[C@@]23CCC(C)(C)OC2=C(C(=O)c2ccccc2)C(=O)[C@@H]1C3=O.
What is the InChIKey of (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The InChIKey is FIIKBGSSQPBQGO-XMHFCOLBSA-N. The full InChI is InChI=1S/C33H46O6/c1-29(2,37)15-11-16-32(7)22(14-17-30(3,4)38)20-33-19-18-31(5,6)39-28(33)23(26(35)24(32)27(33)36)25(34)21-12-9-8-10-13-21/h8-10,12-13,22,24,37-38H,11,14-20H2,1-7H3/t22-,24-,32+,33-/m1/s1.
What are the key properties of (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione has a molecular weight of 538.73 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is sourced from PubChem (CID 155555107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).