[(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate

C21H30O7 — CID 91340552

IUPAC[(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
SMILESC=C1COC(=O)C2C=C(C)C3(OC)CC(O)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H30O7/c1-11(2)18(23)27-15-8-20(5)16(22)9-21(25-6,28-20)13(4)7-14-17(15)12(3)10-26-19(14)24/h7,11,14-17,22H,3,8-10H2,1-2,4-6H3/t14?,15?,16?,17-,20-,21?/m0/s1
InChIKeyDBDMSBNCMVQUSV-BYDUSQSFSA-N
MW394.46 g/mol
LogP2.13
Rot. Bonds3

About [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate

[(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate (PubChem CID 91340552) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
PubChem CID91340552
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
SMILESC=C1COC(=O)C2C=C(C)C3(OC)CC(O)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H30O7/c1-11(2)18(23)27-15-8-20(5)16(22)9-21(25-6,28-20)13(4)7-14-17(15)12(3)10-26-19(14)24/h7,11,14-17,22H,3,8-10H2,1-2,4-6H3/t14?,15?,16?,17-,20-,21?/m0/s1
InChIKeyDBDMSBNCMVQUSV-BYDUSQSFSA-N
XLogP2.13
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099939
Cichorioside B
CID 75528911
Crepidiaside B
CID 101683332
Ncgc00385202-01_C21H28O9_
CID 75528914
11,13-Dihydrotaraxinic acid glucosyl ester
CID 131751877
(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 101701639
Sonchuside A
CID 101702520
3-O-Methylniveusin A
CID 131752540
Niveusin C
CID 5281488
Cichorioside H
CID 102476815
(3S,3aS,4R,9aR,9bS)-4-hydroxy-3,6-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 133562318
(3R,3aS,6E,9S,10E,11aS)-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 133053845

Frequently Asked Questions

What is the IUPAC name of [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
The IUPAC name of [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate (CID 91340552) is [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate.
What is the SMILES notation for [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
The canonical SMILES for [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate is C=C1COC(=O)C2C=C(C)C3(OC)CC(O)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
The InChIKey is DBDMSBNCMVQUSV-BYDUSQSFSA-N. The full InChI is InChI=1S/C21H30O7/c1-11(2)18(23)27-15-8-20(5)16(22)9-21(25-6,28-20)13(4)7-14-17(15)12(3)10-26-19(14)24/h7,11,14-17,22H,3,8-10H2,1-2,4-6H3/t14?,15?,16?,17-,20-,21?/m0/s1.
What are the key properties of [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
[(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate has a molecular weight of 394.46 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,12S)-13-hydroxy-1-methoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate is sourced from PubChem (CID 91340552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).