(1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one

C19H24O5 — CID 138972032

IUPAC(1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one
SMILESCOC1(OC)C(=O)[C@@]23CC[C@]45C(=CCC[C@H]4O)[C@@H]2C[C@@H]1C=C3[C@@H]5O
InChIInChI=1S/C19H24O5/c1-23-19(24-2)10-8-12-11-4-3-5-14(20)18(11)7-6-17(12,16(19)22)13(9-10)15(18)21/h4,9-10,12,14-15,20-21H,3,5-8H2,1-2H3/t10-,12+,14-,15+,17+,18+/m1/s1
InChIKeyXQSRIHPRNHIRFB-LFCBWKOASA-N
MW332.40 g/mol
LogP1.34
Rot. Bonds2

About (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one

(1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one (PubChem CID 138972032) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one.

Molecular Properties

Compound Name(1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one
PubChem CID138972032
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one
SMILESCOC1(OC)C(=O)[C@@]23CC[C@]45C(=CCC[C@H]4O)[C@@H]2C[C@@H]1C=C3[C@@H]5O
InChIInChI=1S/C19H24O5/c1-23-19(24-2)10-8-12-11-4-3-5-14(20)18(11)7-6-17(12,16(19)22)13(9-10)15(18)21/h4,9-10,12,14-15,20-21H,3,5-8H2,1-2H3/t10-,12+,14-,15+,17+,18+/m1/s1
InChIKeyXQSRIHPRNHIRFB-LFCBWKOASA-N
XLogP1.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one with MolForge

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Related Compounds

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CID 44272565
CID 44590199
CID 44590199
CID 5322085
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CID 134953420
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CID 134954412
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CID 134964279
CID 134964279
CID 138972031
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CID 146166019
CID 146166019

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one?
The IUPAC name of (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one (CID 138972032) is (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one.
What is the SMILES notation for (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one?
The canonical SMILES for (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one is COC1(OC)C(=O)[C@@]23CC[C@]45C(=CCC[C@H]4O)[C@@H]2C[C@@H]1C=C3[C@@H]5O.
What is the InChIKey of (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one?
The InChIKey is XQSRIHPRNHIRFB-LFCBWKOASA-N. The full InChI is InChI=1S/C19H24O5/c1-23-19(24-2)10-8-12-11-4-3-5-14(20)18(11)7-6-17(12,16(19)22)13(9-10)15(18)21/h4,9-10,12,14-15,20-21H,3,5-8H2,1-2H3/t10-,12+,14-,15+,17+,18+/m1/s1.
What are the key properties of (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one?
(1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one has a molecular weight of 332.40 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,9R,12S,15S)-2,15-dihydroxy-10,10-dimethoxypentacyclo[7.5.3.01,6.07,12.012,16]heptadeca-5,16-dien-11-one is sourced from PubChem (CID 138972032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).