5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

C33H50O7 — CID 162972476

IUPAC5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)OC)O2)O[C@H]1C=CC(C)=CC(=O)O
InChIInChI=1S/C33H50O7/c1-7-8-9-27-19-21-33(40-30(27)16-12-24(3)22-31(35)36)20-18-26(5)29(39-33)15-11-23(2)10-14-28(34)25(4)13-17-32(37)38-6/h10-14,16-17,22,25-30,34H,7-9,15,18-21H2,1-6H3,(H,35,36)/t25-,26-,27-,28-,29+,30-,33-/m0/s1
InChIKeyQCTPJZZHHCIENT-ALAZLSMVSA-N
MW558.76 g/mol
LogP6.69
Rot. Bonds13

About 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 162972476) has the molecular formula C33H50O7 and a molecular weight of 558.76 g/mol. Its IUPAC name is 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID162972476
Molecular FormulaC33H50O7
Molecular Weight558.76 g/mol
Exact Mass558.36
IUPAC Name5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
SMILESCCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)OC)O2)O[C@H]1C=CC(C)=CC(=O)O
InChIInChI=1S/C33H50O7/c1-7-8-9-27-19-21-33(40-30(27)16-12-24(3)22-31(35)36)20-18-26(5)29(39-33)15-11-23(2)10-14-28(34)25(4)13-17-32(37)38-6/h10-14,16-17,22,25-30,34H,7-9,15,18-21H2,1-6H3,(H,35,36)/t25-,26-,27-,28-,29+,30-,33-/m0/s1
InChIKeyQCTPJZZHHCIENT-ALAZLSMVSA-N
XLogP6.69
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (CID 162972476) is 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O)[C@@H](C)C=CC(=O)OC)O2)O[C@H]1C=CC(C)=CC(=O)O.
What is the InChIKey of 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is QCTPJZZHHCIENT-ALAZLSMVSA-N. The full InChI is InChI=1S/C33H50O7/c1-7-8-9-27-19-21-33(40-30(27)16-12-24(3)22-31(35)36)20-18-26(5)29(39-33)15-11-23(2)10-14-28(34)25(4)13-17-32(37)38-6/h10-14,16-17,22,25-30,34H,7-9,15,18-21H2,1-6H3,(H,35,36)/t25-,26-,27-,28-,29+,30-,33-/m0/s1.
What are the key properties of 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?
5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 558.76 g/mol, XLogP of 6.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,6S,8R,9S)-3-butyl-8-[(6S,7S)-6-hydroxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 162972476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).