(3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one

C37H66O7 — CID 6443298

IUPAC(3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-31(43-36)20-17-16-18-21-32-28-30(27-29(2)38)37(42)44-32/h14-15,30-36,39-41H,3-13,16-28H2,1-2H3/b15-14-/t30-,31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyJOJQJBPJRVKXKC-ITGCIYSMSA-N
MW622.93 g/mol
LogP7.91
Rot. Bonds27

About (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one

(3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one (PubChem CID 6443298) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one
PubChem CID6443298
Molecular FormulaC37H66O7
Molecular Weight622.93 g/mol
Exact Mass622.48
IUPAC Name(3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one
SMILESCCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-31(43-36)20-17-16-18-21-32-28-30(27-29(2)38)37(42)44-32/h14-15,30-36,39-41H,3-13,16-28H2,1-2H3/b15-14-/t30-,31-,32-,33-,34-,35+,36+/m1/s1
InChIKeyJOJQJBPJRVKXKC-ITGCIYSMSA-N
XLogP7.91
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one?
The IUPAC name of (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one (CID 6443298) is (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one?
The canonical SMILES for (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one is CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1.
What is the InChIKey of (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one?
The InChIKey is JOJQJBPJRVKXKC-ITGCIYSMSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-31(43-36)20-17-16-18-21-32-28-30(27-29(2)38)37(42)44-32/h14-15,30-36,39-41H,3-13,16-28H2,1-2H3/b15-14-/t30-,31-,32-,33-,34-,35+,36+/m1/s1.
What are the key properties of (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one?
(3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one has a molecular weight of 622.93 g/mol, XLogP of 7.91, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one is sourced from PubChem (CID 6443298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).