(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one

C26H46O5 — CID 10717884

IUPAC(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one
SMILESCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CC/C=C\CC[C@@H](O)[C@H]1CCC(=O)O1
InChIInChI=1S/C26H46O5/c1-4-5-6-7-8-9-10-14-17-23-24(31-26(2,3)30-23)18-15-12-11-13-16-21(27)22-19-20-25(28)29-22/h11-12,21-24,27H,4-10,13-20H2,1-3H3/b12-11-/t21-,22-,23+,24-/m1/s1
InChIKeyCJNMGYGZAATQQE-CYUZAEKLSA-N
MW438.65 g/mol
LogP6.22
Rot. Bonds16

About (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one

(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one (PubChem CID 10717884) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one
PubChem CID10717884
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Name(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one
SMILESCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CC/C=C\CC[C@@H](O)[C@H]1CCC(=O)O1
InChIInChI=1S/C26H46O5/c1-4-5-6-7-8-9-10-14-17-23-24(31-26(2,3)30-23)18-15-12-11-13-16-21(27)22-19-20-25(28)29-22/h11-12,21-24,27H,4-10,13-20H2,1-3H3/b12-11-/t21-,22-,23+,24-/m1/s1
InChIKeyCJNMGYGZAATQQE-CYUZAEKLSA-N
XLogP6.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one?
The IUPAC name of (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one (CID 10717884) is (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one is CCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CC/C=C\CC[C@@H](O)[C@H]1CCC(=O)O1.
What is the InChIKey of (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one?
The InChIKey is CJNMGYGZAATQQE-CYUZAEKLSA-N. The full InChI is InChI=1S/C26H46O5/c1-4-5-6-7-8-9-10-14-17-23-24(31-26(2,3)30-23)18-15-12-11-13-16-21(27)22-19-20-25(28)29-22/h11-12,21-24,27H,4-10,13-20H2,1-3H3/b12-11-/t21-,22-,23+,24-/m1/s1.
What are the key properties of (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one?
(5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one has a molecular weight of 438.65 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(Z,1R)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyhept-4-enyl]oxolan-2-one is sourced from PubChem (CID 10717884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).