[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate

C22H30O8 — CID 163103472

IUPAC[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H](O)C(=C)C[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12
InChIInChI=1S/C22H30O8/c1-11-7-8-16(24)12(2)10-18(19-13(3)20(25)29-17(19)9-11)30-21(26)22(6,27)14(4)28-15(5)23/h9,14,16-19,24,27H,2-3,7-8,10H2,1,4-6H3/b11-9+/t14-,16+,17-,18-,19+,22+/m1/s1
InChIKeyBBZQRHIYUIVXFF-OHFLKQJPSA-N
MW422.47 g/mol
LogP1.75
Rot. Bonds4

About [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate

[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate (PubChem CID 163103472) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
PubChem CID163103472
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H](O)C(=C)C[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12
InChIInChI=1S/C22H30O8/c1-11-7-8-16(24)12(2)10-18(19-13(3)20(25)29-17(19)9-11)30-21(26)22(6,27)14(4)28-15(5)23/h9,14,16-19,24,27H,2-3,7-8,10H2,1,4-6H3/b11-9+/t14-,16+,17-,18-,19+,22+/m1/s1
InChIKeyBBZQRHIYUIVXFF-OHFLKQJPSA-N
XLogP1.75
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate 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

[(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
[(3aR,4R,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 162978479
(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
4-(2-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163092783
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
(14-methyl-5-methylidene-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl) 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 163040447
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate?
The IUPAC name of [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate (CID 163103472) is [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate?
The canonical SMILES for [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H](O)C(=C)C[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12.
What is the InChIKey of [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate?
The InChIKey is BBZQRHIYUIVXFF-OHFLKQJPSA-N. The full InChI is InChI=1S/C22H30O8/c1-11-7-8-16(24)12(2)10-18(19-13(3)20(25)29-17(19)9-11)30-21(26)22(6,27)14(4)28-15(5)23/h9,14,16-19,24,27H,2-3,7-8,10H2,1,4-6H3/b11-9+/t14-,16+,17-,18-,19+,22+/m1/s1.
What are the key properties of [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate?
[(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate has a molecular weight of 422.47 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 163103472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).