[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate

C19H26O7 — CID 162860913

IUPAC[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C19H26O7/c1-6-7-14(21)19(24)11(5)13(20)8-12-10(4)18(23)25-15(12)16(19)26-17(22)9(2)3/h6-7,9,11-13,15-16,20,24H,4,8H2,1-3,5H3/b7-6+/t11-,12-,13+,15+,16-,19+/m0/s1
InChIKeyXFWZQSBQRLKCPR-ULZULHNCSA-N
MW366.41 g/mol
LogP0.93
Rot. Bonds4

About [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate

[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate (PubChem CID 162860913) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate
PubChem CID162860913
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C19H26O7/c1-6-7-14(21)19(24)11(5)13(20)8-12-10(4)18(23)25-15(12)16(19)26-17(22)9(2)3/h6-7,9,11-13,15-16,20,24H,4,8H2,1-3,5H3/b7-6+/t11-,12-,13+,15+,16-,19+/m0/s1
InChIKeyXFWZQSBQRLKCPR-ULZULHNCSA-N
XLogP0.93
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(3aS,5R,6S,7S,8S,8aR)-5,7-dihydroxy-7-(3-hydroxybutanoyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbutanoate
CID 10810874
[(3aR,6S,7S,8S,8aR)-7-[(Z)-but-2-enoyl]-7-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylbut-2-enoate
CID 162923909
[(1R,2R,4S,5S,6S,7S,8R)-6-[(E)-but-2-enoyl]-6-hydroxy-5-methyl-11-methylidene-10-oxo-3,9-dioxatricyclo[6.3.0.02,4]undecan-7-yl] (Z)-2-methylbut-2-enoate
CID 10833346
[(3aS,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162850859
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-4-methylidene-8-(2-methylpropanoyloxy)-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] 2-methylbut-2-enoate
CID 123441477
[(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071379
[(3aS,4R,5R,6S,6aS,7R,9aR,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 15720098
[(3aR,4S,5S,6R,6aR,7S,9aS,9bS)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
CID 163071380
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(4S,8S,10R,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 10600371
[(4S,8S,10S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 102091754
[(3aR,4R,5R,6S,6aS,9S,9aS,9bR)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 163030883

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate?
The IUPAC name of [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate (CID 162860913) is [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate?
The canonical SMILES for [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)C.
What is the InChIKey of [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate?
The InChIKey is XFWZQSBQRLKCPR-ULZULHNCSA-N. The full InChI is InChI=1S/C19H26O7/c1-6-7-14(21)19(24)11(5)13(20)8-12-10(4)18(23)25-15(12)16(19)26-17(22)9(2)3/h6-7,9,11-13,15-16,20,24H,4,8H2,1-3,5H3/b7-6+/t11-,12-,13+,15+,16-,19+/m0/s1.
What are the key properties of [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate?
[(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate has a molecular weight of 366.41 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,7S,8S,8aR)-7-[(E)-but-2-enoyl]-5,7-dihydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,6,8,8a-hexahydrocyclohepta[b]furan-8-yl] 2-methylpropanoate is sourced from PubChem (CID 162860913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).