(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate

C20H28O7 — CID 162886067

IUPAC(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate
SMILESC=C1C(=O)OC2C3(C)CCC=C(C)C(O)C(OC(=O)CC(C)C)C12OC3O
InChIInChI=1S/C20H28O7/c1-10(2)9-13(21)25-15-14(22)11(3)7-6-8-19(5)17-20(15,27-18(19)24)12(4)16(23)26-17/h7,10,14-15,17-18,22,24H,4,6,8-9H2,1-3,5H3
InChIKeyRDFXQRBXARYXLO-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.62
Rot. Bonds3

About (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate

(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate (PubChem CID 162886067) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate
PubChem CID162886067
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate
SMILESC=C1C(=O)OC2C3(C)CCC=C(C)C(O)C(OC(=O)CC(C)C)C12OC3O
InChIInChI=1S/C20H28O7/c1-10(2)9-13(21)25-15-14(22)11(3)7-6-8-19(5)17-20(15,27-18(19)24)12(4)16(23)26-17/h7,10,14-15,17-18,22,24H,4,6,8-9H2,1-3,5H3
InChIKeyRDFXQRBXARYXLO-UHFFFAOYSA-N
XLogP1.62
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4E,8R,9R,14S)-3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162979512
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate
CID 163002887
(10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-methylbutanoate
CID 162953695
[(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
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate
CID 162890733
[(3aR,4S,5R,6E,10E,11aS)-3a,5-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163016561
[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate
CID 11020552
(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 163113888
[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-7-acetyloxy-3,4,6-tri(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-2-yl] 3-methylbutanoate
CID 11814527
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281

Frequently Asked Questions

What is the IUPAC name of (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate?
The IUPAC name of (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate (CID 162886067) is (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate.
What is the SMILES notation for (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate?
The canonical SMILES for (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate is C=C1C(=O)OC2C3(C)CCC=C(C)C(O)C(OC(=O)CC(C)C)C12OC3O.
What is the InChIKey of (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate?
The InChIKey is RDFXQRBXARYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-10(2)9-13(21)25-15-14(22)11(3)7-6-8-19(5)17-20(15,27-18(19)24)12(4)16(23)26-17/h7,10,14-15,17-18,22,24H,4,6,8-9H2,1-3,5H3.
What are the key properties of (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate?
(3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate has a molecular weight of 380.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,14-dihydroxy-4,8-dimethyl-12-methylidene-11-oxo-10,13-dioxatricyclo[6.4.2.01,9]tetradec-4-en-2-yl) 3-methylbutanoate is sourced from PubChem (CID 162886067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).