(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C34H48O9 — CID 177466274

IUPAC(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1OC(=O)C(OC(=O)[C@@]2(C)[C@@H]3CCC[C@H](OCOC)[C@H]3C=C[C@H]2CCCC/C=C/C=C/C(=C\C)COCOC)=C1OC
InChIInChI=1S/C34H48O9/c1-7-25(21-40-22-37-4)15-12-10-8-9-11-13-16-26-19-20-27-28(17-14-18-29(27)41-23-38-5)34(26,3)33(36)43-31-30(39-6)24(2)42-32(31)35/h7-8,10,12,15,19-20,26-29H,2,9,11,13-14,16-18,21-23H2,1,3-6H3/b10-8+,15-12+,25-7+/t26-,27+,28-,29+,34-/m1/s1
InChIKeyYWHKROHSEWSZIA-BXLMATRISA-N
MW600.75 g/mol
LogP6.30
Rot. Bonds17

About (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 177466274) has the molecular formula C34H48O9 and a molecular weight of 600.75 g/mol. Its IUPAC name is (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID177466274
Molecular FormulaC34H48O9
Molecular Weight600.75 g/mol
Exact Mass600.33
IUPAC Name(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1OC(=O)C(OC(=O)[C@@]2(C)[C@@H]3CCC[C@H](OCOC)[C@H]3C=C[C@H]2CCCC/C=C/C=C/C(=C\C)COCOC)=C1OC
InChIInChI=1S/C34H48O9/c1-7-25(21-40-22-37-4)15-12-10-8-9-11-13-16-26-19-20-27-28(17-14-18-29(27)41-23-38-5)34(26,3)33(36)43-31-30(39-6)24(2)42-32(31)35/h7-8,10,12,15,19-20,26-29H,2,9,11,13-14,16-18,21-23H2,1,3-6H3/b10-8+,15-12+,25-7+/t26-,27+,28-,29+,34-/m1/s1
InChIKeyYWHKROHSEWSZIA-BXLMATRISA-N
XLogP6.30
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 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 (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 177466274) is (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1OC(=O)C(OC(=O)[C@@]2(C)[C@@H]3CCC[C@H](OCOC)[C@H]3C=C[C@H]2CCCC/C=C/C=C/C(=C\C)COCOC)=C1OC.
What is the InChIKey of (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is YWHKROHSEWSZIA-BXLMATRISA-N. The full InChI is InChI=1S/C34H48O9/c1-7-25(21-40-22-37-4)15-12-10-8-9-11-13-16-26-19-20-27-28(17-14-18-29(27)41-23-38-5)34(26,3)33(36)43-31-30(39-6)24(2)42-32(31)35/h7-8,10,12,15,19-20,26-29H,2,9,11,13-14,16-18,21-23H2,1,3-6H3/b10-8+,15-12+,25-7+/t26-,27+,28-,29+,34-/m1/s1.
What are the key properties of (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 600.75 g/mol, XLogP of 6.30, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 177466274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).