(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

C27H40O5 — CID 164611940

IUPAC(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESCO[C@@H]1O[C@@H](C2=CC(=O)O[C@@H]2OC)CC=C1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22-16-17-24(31-26(22)29-5)23-18-25(28)32-27(23)30-6/h10,12,14,16,18,24,26-27H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+/t24-,26-,27+/m1/s1
InChIKeySGUUZMDLXAECIT-LQVHRBGPSA-N
MW444.61 g/mol
LogP6.33
Rot. Bonds12

About (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (PubChem CID 164611940) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
PubChem CID164611940
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESCO[C@@H]1O[C@@H](C2=CC(=O)O[C@@H]2OC)CC=C1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22-16-17-24(31-26(22)29-5)23-18-25(28)32-27(23)30-6/h10,12,14,16,18,24,26-27H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+/t24-,26-,27+/m1/s1
InChIKeySGUUZMDLXAECIT-LQVHRBGPSA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-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 (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (CID 164611940) is (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is CO[C@@H]1O[C@@H](C2=CC(=O)O[C@@H]2OC)CC=C1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The InChIKey is SGUUZMDLXAECIT-LQVHRBGPSA-N. The full InChI is InChI=1S/C27H40O5/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22-16-17-24(31-26(22)29-5)23-18-25(28)32-27(23)30-6/h10,12,14,16,18,24,26-27H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+/t24-,26-,27+/m1/s1.
What are the key properties of (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one has a molecular weight of 444.61 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is sourced from PubChem (CID 164611940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).