(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one

C29H32O9 — CID 16737472

IUPAC(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one
SMILESCOc1cc(OC)c(OC)c(C)c1C#C[C@@]1(C)OC(=O)O[C@@]1(C)C#Cc1c(OC)cc(OC)c(OC)c1C
InChIInChI=1S/C29H32O9/c1-17-19(21(31-5)15-23(33-7)25(17)35-9)11-13-28(3)29(4,38-27(30)37-28)14-12-20-18(2)26(36-10)24(34-8)16-22(20)32-6/h15-16H,1-10H3/t28-,29+
InChIKeyNJECTZSLZHQUFD-ISILISOKSA-N
MW524.57 g/mol
LogP4.44
Rot. Bonds6

About (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one

(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one (PubChem CID 16737472) has the molecular formula C29H32O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one
PubChem CID16737472
Molecular FormulaC29H32O9
Molecular Weight524.57 g/mol
Exact Mass524.20
IUPAC Name(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one
SMILESCOc1cc(OC)c(OC)c(C)c1C#C[C@@]1(C)OC(=O)O[C@@]1(C)C#Cc1c(OC)cc(OC)c(OC)c1C
InChIInChI=1S/C29H32O9/c1-17-19(21(31-5)15-23(33-7)25(17)35-9)11-13-28(3)29(4,38-27(30)37-28)14-12-20-18(2)26(36-10)24(34-8)16-22(20)32-6/h15-16H,1-10H3/t28-,29+
InChIKeyNJECTZSLZHQUFD-ISILISOKSA-N
XLogP4.44
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one?
The IUPAC name of (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one (CID 16737472) is (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one.
What is the SMILES notation for (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one?
The canonical SMILES for (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one is COc1cc(OC)c(OC)c(C)c1C#C[C@@]1(C)OC(=O)O[C@@]1(C)C#Cc1c(OC)cc(OC)c(OC)c1C.
What is the InChIKey of (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one?
The InChIKey is NJECTZSLZHQUFD-ISILISOKSA-N. The full InChI is InChI=1S/C29H32O9/c1-17-19(21(31-5)15-23(33-7)25(17)35-9)11-13-28(3)29(4,38-27(30)37-28)14-12-20-18(2)26(36-10)24(34-8)16-22(20)32-6/h15-16H,1-10H3/t28-,29+.
What are the key properties of (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one?
(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one has a molecular weight of 524.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 16737472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).