(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one

C38H60O7 — CID 154072225

IUPAC(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one
SMILESCOCOC1=C(OCCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C38H60O7/c1-28(2)16-12-19-31(5)22-13-20-29(3)17-10-11-18-30(4)21-14-23-32(6)24-15-25-41-36-35(42-27-40-9)34(44-37(36)39)33-26-43-38(7,8)45-33/h16-18,22-23,33-34H,10-15,19-21,24-27H2,1-9H3/t33-,34+/m0/s1
InChIKeyMDQGLZNVWARPNM-SZAHLOSFSA-N
MW628.89 g/mol
LogP9.56
Rot. Bonds21

About (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one (PubChem CID 154072225) has the molecular formula C38H60O7 and a molecular weight of 628.89 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one
PubChem CID154072225
Molecular FormulaC38H60O7
Molecular Weight628.89 g/mol
Exact Mass628.43
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one
SMILESCOCOC1=C(OCCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C38H60O7/c1-28(2)16-12-19-31(5)22-13-20-29(3)17-10-11-18-30(4)21-14-23-32(6)24-15-25-41-36-35(42-27-40-9)34(44-37(36)39)33-26-43-38(7,8)45-33/h16-18,22-23,33-34H,10-15,19-21,24-27H2,1-9H3/t33-,34+/m0/s1
InChIKeyMDQGLZNVWARPNM-SZAHLOSFSA-N
XLogP9.56
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one (CID 154072225) is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one is COCOC1=C(OCCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one?
The InChIKey is MDQGLZNVWARPNM-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H60O7/c1-28(2)16-12-19-31(5)22-13-20-29(3)17-10-11-18-30(4)21-14-23-32(6)24-15-25-41-36-35(42-27-40-9)34(44-37(36)39)33-26-43-38(7,8)45-33/h16-18,22-23,33-34H,10-15,19-21,24-27H2,1-9H3/t33-,34+/m0/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one?
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one has a molecular weight of 628.89 g/mol, XLogP of 9.56, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-4-(4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoxy)-2H-furan-5-one is sourced from PubChem (CID 154072225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).