(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one

C40H70O6 — CID 10372038

IUPAC(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC(=O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C40H70O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-37-38(46-40(3,4)45-37)30-25-19-18-21-26-35(41)27-22-20-23-28-36(42)32-34-31-33(2)44-39(34)43/h16-17,31,33,36-38,42H,5-15,18-30,32H2,1-4H3/b17-16-/t33-,36+,37+,38+/m0/s1
InChIKeyBXVOYQPIMROCGF-HNZHMDFNSA-N
MW646.99 g/mol
LogP10.64
Rot. Bonds29

About (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 10372038) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one
PubChem CID10372038
Molecular FormulaC40H70O6
Molecular Weight646.99 g/mol
Exact Mass646.52
IUPAC Name(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC(=O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C40H70O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-37-38(46-40(3,4)45-37)30-25-19-18-21-26-35(41)27-22-20-23-28-36(42)32-34-31-33(2)44-39(34)43/h16-17,31,33,36-38,42H,5-15,18-30,32H2,1-4H3/b17-16-/t33-,36+,37+,38+/m0/s1
InChIKeyBXVOYQPIMROCGF-HNZHMDFNSA-N
XLogP10.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.99
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one (CID 10372038) is (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC/C=C\CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC(=O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is BXVOYQPIMROCGF-HNZHMDFNSA-N. The full InChI is InChI=1S/C40H70O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-29-37-38(46-40(3,4)45-37)30-25-19-18-21-26-35(41)27-22-20-23-28-36(42)32-34-31-33(2)44-39(34)43/h16-17,31,33,36-38,42H,5-15,18-30,32H2,1-4H3/b17-16-/t33-,36+,37+,38+/m0/s1.
What are the key properties of (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 646.99 g/mol, XLogP of 10.64, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10372038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).