[(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate

C20H32O4 — CID 162998051

IUPAC[(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1[C@H](C)CO
InChIInChI=1S/C20H32O4/c1-6-15(4)20(23)24-18-11-14(3)9-7-8-13(2)10-17(22)19(18)16(5)12-21/h6,9-10,16-19,21-22H,7-8,11-12H2,1-5H3/b13-10+,14-9+,15-6-/t16-,17+,18+,19+/m1/s1
InChIKeyZZBPVABDPAAVGR-KTTIMTSMSA-N
MW336.47 g/mol
LogP3.55
Rot. Bonds4

About [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate

[(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162998051) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID162998051
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1[C@H](C)CO
InChIInChI=1S/C20H32O4/c1-6-15(4)20(23)24-18-11-14(3)9-7-8-13(2)10-17(22)19(18)16(5)12-21/h6,9-10,16-19,21-22H,7-8,11-12H2,1-5H3/b13-10+,14-9+,15-6-/t16-,17+,18+,19+/m1/s1
InChIKeyZZBPVABDPAAVGR-KTTIMTSMSA-N
XLogP3.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-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

Dictyostatin
CID 11353099
Eupatoriopicrin
CID 5281461
16-Desmethyldictyostatin
CID 11295339
Hiyodorilactone B
CID 11953932
3-Epinobilin
CID 131752037
Nobilin
CID 102597438
Hydroxyisonobilin
CID 6438562
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,6Z,9S,10Z,11aS)-6-formyl-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137649689
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate (CID 162998051) is [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H](O)[C@@H]1[C@H](C)CO.
What is the InChIKey of [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZZBPVABDPAAVGR-KTTIMTSMSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-15(4)20(23)24-18-11-14(3)9-7-8-13(2)10-17(22)19(18)16(5)12-21/h6,9-10,16-19,21-22H,7-8,11-12H2,1-5H3/b13-10+,14-9+,15-6-/t16-,17+,18+,19+/m1/s1.
What are the key properties of [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate?
[(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,7E,9S,10S)-9-hydroxy-10-[(2S)-1-hydroxypropan-2-yl]-3,7-dimethylcyclodeca-3,7-dien-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162998051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).