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

C22H32O7 — CID 90870931

IUPAC[(9R,12S)-1,13-dimethoxy-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(OC)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C22H32O7/c1-12(2)19(23)28-16-9-21(5)17(25-6)10-22(26-7,29-21)14(4)8-15-18(16)13(3)11-27-20(15)24/h8,12,15-18H,3,9-11H2,1-2,4-7H3/t15?,16?,17?,18-,21-,22?/m0/s1
InChIKeyNCJQBILXAICDLY-ALCPBRKLSA-N
MW408.49 g/mol
LogP2.79
Rot. Bonds4

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

[(9R,12S)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate (PubChem CID 90870931) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(9R,12S)-1,13-dimethoxy-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)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
PubChem CID90870931
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(9R,12S)-1,13-dimethoxy-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(OC)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C22H32O7/c1-12(2)19(23)28-16-9-21(5)17(25-6)10-22(26-7,29-21)14(4)8-15-18(16)13(3)11-27-20(15)24/h8,12,15-18H,3,9-11H2,1-2,4-7H3/t15?,16?,17?,18-,21-,22?/m0/s1
InChIKeyNCJQBILXAICDLY-ALCPBRKLSA-N
XLogP2.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2Z,4R,8R,9R,11S,12R)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 101713115
[(1R,2E,4S,8R,9R,11R,12R)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 162911189
[(1S,2Z,4R,8R,9R,11S,12R)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 162911190
[(1S,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 162911191
[(1S,2Z,4R,8R,9R,11S,12S)-1,12-dimethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 163186385
[(9R,12S)-1,13-dihydroxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 91042206
[(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
{(1s,2z,4s,5r,9r,11s,12s)-1,11-Bisacetoxy-5,12-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757529
{(1r,2z,4s,5r,9r,11s,12s)-11-Acetoxy-5,12-dimethyl-1-methoxy-15-oxatricyclo[10,2,1,0 4,9]-pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757707
2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]acetaldehyde
CID 134941960
[(4S,4'aS,8'aS)-5',5',8'a-trimethyl-2,4'-dioxospiro[1,3-dioxolane-4,1'-4a,6,7,8-tetrahydronaphthalene]-2'-yl]methyl acetate
CID 10711902
1beta-Methoxydiversifolin 3-O-methyl ether
CID 11406752

Frequently Asked Questions

What is the IUPAC name of [(9R,12S)-1,13-dimethoxy-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)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate (CID 90870931) is [(9R,12S)-1,13-dimethoxy-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)-1,13-dimethoxy-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)-1,13-dimethoxy-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(OC)[C@](C)(CC(OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(9R,12S)-1,13-dimethoxy-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 NCJQBILXAICDLY-ALCPBRKLSA-N. The full InChI is InChI=1S/C22H32O7/c1-12(2)19(23)28-16-9-21(5)17(25-6)10-22(26-7,29-21)14(4)8-15-18(16)13(3)11-27-20(15)24/h8,12,15-18H,3,9-11H2,1-2,4-7H3/t15?,16?,17?,18-,21-,22?/m0/s1.
What are the key properties of [(9R,12S)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate?
[(9R,12S)-1,13-dimethoxy-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 408.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,12S)-1,13-dimethoxy-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 90870931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).