(1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C30H44O7 — CID 89242370

IUPAC(1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCC[C@@H]2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CC(C)(C)CCO3)C[C@@H]3OC3[C@@H](O)C1)O2
InChIInChI=1S/C30H44O7/c1-20-7-4-8-21-9-5-10-22(35-21)11-6-12-28(33)36-26(18-27-29(37-27)25(32)17-20)24(31)14-13-23-19-30(2,3)15-16-34-23/h5-6,10,12-14,21-27,29,31-32H,1,4,7-9,11,15-19H2,2-3H3/b12-6+,14-13+/t21-,22?,23?,24?,25+,26?,27+,29?/m1/s1
InChIKeyRARWBZZTCLKODG-UMUAHSOJSA-N
MW516.68 g/mol
LogP4.33
Rot. Bonds3

About (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 89242370) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID89242370
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Name(1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1CCC[C@@H]2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CC(C)(C)CCO3)C[C@@H]3OC3[C@@H](O)C1)O2
InChIInChI=1S/C30H44O7/c1-20-7-4-8-21-9-5-10-22(35-21)11-6-12-28(33)36-26(18-27-29(37-27)25(32)17-20)24(31)14-13-23-19-30(2,3)15-16-34-23/h5-6,10,12-14,21-27,29,31-32H,1,4,7-9,11,15-19H2,2-3H3/b12-6+,14-13+/t21-,22?,23?,24?,25+,26?,27+,29?/m1/s1
InChIKeyRARWBZZTCLKODG-UMUAHSOJSA-N
XLogP4.33
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 89242370) is (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1CCC[C@@H]2CC=CC(C/C=C/C(=O)OC(C(O)/C=C/C3CC(C)(C)CCO3)C[C@@H]3OC3[C@@H](O)C1)O2.
What is the InChIKey of (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is RARWBZZTCLKODG-UMUAHSOJSA-N. The full InChI is InChI=1S/C30H44O7/c1-20-7-4-8-21-9-5-10-22(35-21)11-6-12-28(33)36-26(18-27-29(37-27)25(32)17-20)24(31)14-13-23-19-30(2,3)15-16-34-23/h5-6,10,12-14,21-27,29,31-32H,1,4,7-9,11,15-19H2,2-3H3/b12-6+,14-13+/t21-,22?,23?,24?,25+,26?,27+,29?/m1/s1.
What are the key properties of (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 516.68 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,10S,15Z)-12-[(E)-3-(4,4-dimethyloxan-2-yl)-1-hydroxyprop-2-enyl]-7-hydroxy-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 89242370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).