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

C20H28O7S — CID 162988900

IUPAC[(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H](O)/C=C(/C)C[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)S)[C@@H]12
InChIInChI=1S/C20H28O7S/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)26-15(17)7-10)27-19(24)20(25,9-21)13(4)28/h6-7,13-17,21-22,25,28H,3,5,8-9H2,1-2,4H3/b10-7+,11-6-/t13-,14+,15-,16+,17-,20+/m0/s1
InChIKeyVLJMGJBBVNUYSJ-HNMMOXNSSA-N
MW412.50 g/mol
LogP1.09
Rot. Bonds4

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

[(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate (PubChem CID 162988900) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate.

Molecular Properties

Compound Name[(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate
PubChem CID162988900
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name[(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H](O)/C=C(/C)C[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)S)[C@@H]12
InChIInChI=1S/C20H28O7S/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)26-15(17)7-10)27-19(24)20(25,9-21)13(4)28/h6-7,13-17,21-22,25,28H,3,5,8-9H2,1-2,4H3/b10-7+,11-6-/t13-,14+,15-,16+,17-,20+/m0/s1
InChIKeyVLJMGJBBVNUYSJ-HNMMOXNSSA-N
XLogP1.09
TPSA113.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate 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) acetate
CID 162891935
(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
[(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
[(10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-3-methyloxirane-2-carboxylate
CID 5384307
[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 6440451
[(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] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162987704
[(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)-4-acetyloxy-2-methylbut-2-enoate
CID 10250640
(10E)-4,8-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5384308
[(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
[(3aR,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
CID 162978480

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate?
The IUPAC name of [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate (CID 162988900) is [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate.
What is the SMILES notation for [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate?
The canonical SMILES for [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate is C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H](O)/C=C(/C)C[C@@H](OC(=O)[C@@](O)(CO)[C@H](C)S)[C@@H]12.
What is the InChIKey of [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate?
The InChIKey is VLJMGJBBVNUYSJ-HNMMOXNSSA-N. The full InChI is InChI=1S/C20H28O7S/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)26-15(17)7-10)27-19(24)20(25,9-21)13(4)28/h6-7,13-17,21-22,25,28H,3,5,8-9H2,1-2,4H3/b10-7+,11-6-/t13-,14+,15-,16+,17-,20+/m0/s1.
What are the key properties of [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate?
[(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate has a molecular weight of 412.50 g/mol, XLogP of 1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6Z,8R,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate is sourced from PubChem (CID 162988900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).