[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate

C20H26O6 — CID 163000285

IUPAC[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@@H](OC(=O)/C(=C\C)CO)C[C@@H]12
InChIInChI=1S/C20H26O6/c1-5-14(10-21)20(24)25-17-9-16-13(4)19(23)26-18(16)7-11(2)6-15(22)8-12(17)3/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-7+,12-8+,14-5-/t15-,16+,17+,18-/m1/s1
InChIKeyBECAKOAOMVJCCU-KWFZEEKFSA-N
MW362.42 g/mol
LogP1.98
Rot. Bonds3

About [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate

[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate (PubChem CID 163000285) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID163000285
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@@H](OC(=O)/C(=C\C)CO)C[C@@H]12
InChIInChI=1S/C20H26O6/c1-5-14(10-21)20(24)25-17-9-16-13(4)19(23)26-18(16)7-11(2)6-15(22)8-12(17)3/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-7+,12-8+,14-5-/t15-,16+,17+,18-/m1/s1
InChIKeyBECAKOAOMVJCCU-KWFZEEKFSA-N
XLogP1.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate 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

(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 74036903
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 124875865
(9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 75051469
(8-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl) 2-methylbut-2-enoate
CID 163007418
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730
[(1R,2R,4R,6S,8S,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582727
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162980139
[(3aR,4R,8S,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 171319643
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate
CID 163088599
[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997376
[(3aS,5S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] propanoate
CID 14286996

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate (CID 163000285) is [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@@H](OC(=O)/C(=C\C)CO)C[C@@H]12.
What is the InChIKey of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
The InChIKey is BECAKOAOMVJCCU-KWFZEEKFSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-14(10-21)20(24)25-17-9-16-13(4)19(23)26-18(16)7-11(2)6-15(22)8-12(17)3/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-7+,12-8+,14-5-/t15-,16+,17+,18-/m1/s1.
What are the key properties of [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate?
[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 163000285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).