(1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one

C19H24O7 — CID 145140113

IUPAC(1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one
SMILESCC(C)(O)c1oc(=O)cc2c1[C@@H](O)C1OC(O)[C@]3(C)C1[C@]2(C)C[C@@H]1O[C@@H]13
InChIInChI=1S/C19H24O7/c1-17(2,23)15-10-7(5-9(20)25-15)18(3)6-8-14(24-8)19(4)13(18)12(11(10)21)26-16(19)22/h5,8,11-14,16,21-23H,6H2,1-4H3/t8-,11+,12?,13?,14-,16?,18+,19+/m0/s1
InChIKeyCXKIJOITKMRFGP-JPCOKGKZSA-N
MW364.39 g/mol
LogP0.68
Rot. Bonds1

About (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one

(1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one (PubChem CID 145140113) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one.

Molecular Properties

Compound Name(1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one
PubChem CID145140113
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name(1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one
SMILESCC(C)(O)c1oc(=O)cc2c1[C@@H](O)C1OC(O)[C@]3(C)C1[C@]2(C)C[C@@H]1O[C@@H]13
InChIInChI=1S/C19H24O7/c1-17(2,23)15-10-7(5-9(20)25-15)18(3)6-8-14(24-8)19(4)13(18)12(11(10)21)26-16(19)22/h5,8,11-14,16,21-23H,6H2,1-4H3/t8-,11+,12?,13?,14-,16?,18+,19+/m0/s1
InChIKeyCXKIJOITKMRFGP-JPCOKGKZSA-N
XLogP0.68
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one?
The IUPAC name of (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one (CID 145140113) is (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one.
What is the SMILES notation for (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one?
The canonical SMILES for (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one is CC(C)(O)c1oc(=O)cc2c1[C@@H](O)C1OC(O)[C@]3(C)C1[C@]2(C)C[C@@H]1O[C@@H]13.
What is the InChIKey of (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one?
The InChIKey is CXKIJOITKMRFGP-JPCOKGKZSA-N. The full InChI is InChI=1S/C19H24O7/c1-17(2,23)15-10-7(5-9(20)25-15)18(3)6-8-14(24-8)19(4)13(18)12(11(10)21)26-16(19)22/h5,8,11-14,16,21-23H,6H2,1-4H3/t8-,11+,12?,13?,14-,16?,18+,19+/m0/s1.
What are the key properties of (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one?
(1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one has a molecular weight of 364.39 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one is sourced from PubChem (CID 145140113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).