(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate

C21H30O7 — CID 162927242

IUPAC(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate
SMILESC=C1C(=O)OC2C1C(O)C(=O)C(C)CCCC(C)(O)C2OC(=O)C=C(C)CC
InChIInChI=1S/C21H30O7/c1-6-11(2)10-14(22)27-19-18-15(13(4)20(25)28-18)17(24)16(23)12(3)8-7-9-21(19,5)26/h10,12,15,17-19,24,26H,4,6-9H2,1-3,5H3
InChIKeyJJRFUIJKQYVCSP-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.85
Rot. Bonds3

About (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate

(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate (PubChem CID 162927242) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate.

Molecular Properties

Compound Name(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate
PubChem CID162927242
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate
SMILESC=C1C(=O)OC2C1C(O)C(=O)C(C)CCCC(C)(O)C2OC(=O)C=C(C)CC
InChIInChI=1S/C21H30O7/c1-6-11(2)10-14(22)27-19-18-15(13(4)20(25)28-18)17(24)16(23)12(3)8-7-9-21(19,5)26/h10,12,15,17-19,24,26H,4,6-9H2,1-3,5H3
InChIKeyJJRFUIJKQYVCSP-UHFFFAOYSA-N
XLogP1.85
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-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

[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate
CID 162944494
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
CID 163049960
[(3aR,4S,4aR,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
CID 162964685
[(3aR,4S,6S,8S,10R,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (2R)-2-methylbutanoate
CID 162866596
[(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,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
[(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
[(1S,2S,3R,7R,8S,9R,11R,13S)-1,9-dihydroxy-9,13-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-5-oxo-6,14-dioxatricyclo[9.2.1.03,7]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 14486969
[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419
[(3aR,5R,5aS,6S,8R,8aS,9S,9aR)-6,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate
CID 162861833
[(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

Frequently Asked Questions

What is the IUPAC name of (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate?
The IUPAC name of (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate (CID 162927242) is (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate.
What is the SMILES notation for (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate?
The canonical SMILES for (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate is C=C1C(=O)OC2C1C(O)C(=O)C(C)CCCC(C)(O)C2OC(=O)C=C(C)CC.
What is the InChIKey of (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate?
The InChIKey is JJRFUIJKQYVCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7/c1-6-11(2)10-14(22)27-19-18-15(13(4)20(25)28-18)17(24)16(23)12(3)8-7-9-21(19,5)26/h10,12,15,17-19,24,26H,4,6-9H2,1-3,5H3.
What are the key properties of (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate?
(4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate has a molecular weight of 394.46 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl) 3-methylpent-2-enoate is sourced from PubChem (CID 162927242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).