(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one

C19H28O3 — CID 74765910

IUPAC(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H]3O[C@@]312
InChIInChI=1S/C19H28O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h11-14,16,20H,3-10H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1
InChIKeyHHMJOWWFESEVCR-KFXHTDORSA-N
MW304.43 g/mol
LogP3.09
Rot. Bonds

About (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one

(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one (PubChem CID 74765910) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one.

Molecular Properties

Compound Name(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one
PubChem CID74765910
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H]3O[C@@]312
InChIInChI=1S/C19H28O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h11-14,16,20H,3-10H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1
InChIKeyHHMJOWWFESEVCR-KFXHTDORSA-N
XLogP3.09
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one?
The IUPAC name of (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one (CID 74765910) is (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one.
What is the SMILES notation for (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one?
The canonical SMILES for (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one is C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H]3O[C@@]312.
What is the InChIKey of (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one?
The InChIKey is HHMJOWWFESEVCR-KFXHTDORSA-N. The full InChI is InChI=1S/C19H28O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h11-14,16,20H,3-10H2,1-2H3/t11-,12-,13-,14-,16-,17-,18-,19+/m0/s1.
What are the key properties of (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one?
(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one has a molecular weight of 304.43 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one is sourced from PubChem (CID 74765910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).