4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one

C40H70O4 — CID 10770098

IUPAC4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC/C=C\CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C40H70O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-37-38(44-40(3,4)43-37)33-30-27-24-21-20-22-25-28-31-36-34-35(2)42-39(36)41/h16-17,23,26,34-35,37-38H,5-15,18-22,24-25,27-33H2,1-4H3/b17-16-,26-23-/t35?,37-,38-/m0/s1
InChIKeyUDWCDZHURTZLKX-MPPMKWERSA-N
MW615.00 g/mol
LogP12.26
Rot. Bonds28

About 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one

4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one (PubChem CID 10770098) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
PubChem CID10770098
Molecular FormulaC40H70O4
Molecular Weight615.00 g/mol
Exact Mass614.53
IUPAC Name4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CC/C=C\CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C40H70O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-37-38(44-40(3,4)43-37)33-30-27-24-21-20-22-25-28-31-36-34-35(2)42-39(36)41/h16-17,23,26,34-35,37-38H,5-15,18-22,24-25,27-33H2,1-4H3/b17-16-,26-23-/t35?,37-,38-/m0/s1
InChIKeyUDWCDZHURTZLKX-MPPMKWERSA-N
XLogP12.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(2S)-4-[(E)-16-[(2S,3S)-3-dodecyloxiran-2-yl]hexadec-13-enyl]-2-methyl-2H-furan-5-one
CID 154496528
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
4-[(11Z,15Z)-18-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2,8-dihydroxyoctadeca-11,15-dienyl]-2-methyl-2H-furan-5-one
CID 11802338
(2S)-2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-2-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
CID 88860571
(2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-2H-furan-5-one
CID 162927180
(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
CID 101256892
4-[(11S,12S,15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-2-methyl-2H-furan-5-one
CID 10603239
(2R)-4-[12-[(2R,3R)-3-[2-[(2R,3S)-3-[2-[(2R,3R)-3-decyloxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 162895039
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
4-(12,13-dihydroxydotriacont-16-enyl)-2-methyl-2H-furan-5-one
CID 163015609
(2S)-4-[12-[3-[(Z)-3-methoxyoctadec-6-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 52915941

Frequently Asked Questions

What is the IUPAC name of 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one (CID 10770098) is 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC/C=C\CC/C=C\CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one?
The InChIKey is UDWCDZHURTZLKX-MPPMKWERSA-N. The full InChI is InChI=1S/C40H70O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-37-38(44-40(3,4)43-37)33-30-27-24-21-20-22-25-28-31-36-34-35(2)42-39(36)41/h16-17,23,26,34-35,37-38H,5-15,18-22,24-25,27-33H2,1-4H3/b17-16-,26-23-/t35?,37-,38-/m0/s1.
What are the key properties of 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one?
4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one has a molecular weight of 615.00 g/mol, XLogP of 12.26, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(4S,5S)-5-[(3Z,7Z)-icosa-3,7-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]decyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10770098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).