[(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate

C28H44O7 — CID 15385805

IUPAC[(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
SMILESC=C1CC[C@H](OC(C)(C)C)[C@@]2(C)C[C@@H](OCOC)[C@@]3(O)C(C)=CC(=O)[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C
InChIInChI=1S/C28H44O7/c1-16-11-12-20(35-25(4,5)6)27(9)14-21(33-15-32-10)28(31)17(2)13-19(30)23(26(28,7)8)24(22(16)27)34-18(3)29/h13,20-24,31H,1,11-12,14-15H2,2-10H3/t20-,21+,22+,23-,24+,27+,28-/m0/s1
InChIKeyGVWYGQTVIBXIBQ-DUAAYJQVSA-N
MW492.65 g/mol
LogP4.37
Rot. Bonds5

About [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate

[(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate (PubChem CID 15385805) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
PubChem CID15385805
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name[(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate
SMILESC=C1CC[C@H](OC(C)(C)C)[C@@]2(C)C[C@@H](OCOC)[C@@]3(O)C(C)=CC(=O)[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C
InChIInChI=1S/C28H44O7/c1-16-11-12-20(35-25(4,5)6)27(9)14-21(33-15-32-10)28(31)17(2)13-19(30)23(26(28,7)8)24(22(16)27)34-18(3)29/h13,20-24,31H,1,11-12,14-15H2,2-10H3/t20-,21+,22+,23-,24+,27+,28-/m0/s1
InChIKeyGVWYGQTVIBXIBQ-DUAAYJQVSA-N
XLogP4.37
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate with MolForge

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Related Compounds

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(2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
The IUPAC name of [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate (CID 15385805) is [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate.
What is the SMILES notation for [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
The canonical SMILES for [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate is C=C1CC[C@H](OC(C)(C)C)[C@@]2(C)C[C@@H](OCOC)[C@@]3(O)C(C)=CC(=O)[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
The InChIKey is GVWYGQTVIBXIBQ-DUAAYJQVSA-N. The full InChI is InChI=1S/C28H44O7/c1-16-11-12-20(35-25(4,5)6)27(9)14-21(33-15-32-10)28(31)17(2)13-19(30)23(26(28,7)8)24(22(16)27)34-18(3)29/h13,20-24,31H,1,11-12,14-15H2,2-10H3/t20-,21+,22+,23-,24+,27+,28-/m0/s1.
What are the key properties of [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate?
[(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate has a molecular weight of 492.65 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,7S,8S,10R,11R)-11-hydroxy-10-(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-14-oxo-2-tricyclo[9.3.1.03,8]pentadec-12-enyl] acetate is sourced from PubChem (CID 15385805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).