(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol

C19H28O3 — CID 18664608

IUPAC(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45OC4C(O)=CC[C@]35C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h7,11-13,15-16,20-21H,3-6,8-10H2,1-2H3/t11-,12-,13-,15-,16?,17-,18+,19-/m0/s1
InChIKeyDUGBZTQMKKSPLF-FDZGPCPOSA-N
MW304.43 g/mol
LogP3.57
Rot. Bonds

About (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol

(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol (PubChem CID 18664608) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol.

Molecular Properties

Compound Name(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol
PubChem CID18664608
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45OC4C(O)=CC[C@]35C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h7,11-13,15-16,20-21H,3-6,8-10H2,1-2H3/t11-,12-,13-,15-,16?,17-,18+,19-/m0/s1
InChIKeyDUGBZTQMKKSPLF-FDZGPCPOSA-N
XLogP3.57
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol with MolForge

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Related Compounds

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 87254063
(2R,6R,8S,11S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CID 51371308
(2R,8R,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carboxamide
CID 54733802
(1S,4S,5S,8S,9S,12S,13R,20S)-9,13-dimethyl-18,21-dioxa-17-azahexacyclo[11.8.0.01,20.04,12.05,9.015,19]henicosa-15(19),16-dien-8-ol
CID 11659933
(1S,2R,4S,8R,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 73357611
(1S,2R,4S,6S,8S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile
CID 88654274
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 174805648
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromen-1-ol
CID 97106674

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol?
The IUPAC name of (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol (CID 18664608) is (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol.
What is the SMILES notation for (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol?
The canonical SMILES for (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol is C[C@]12CC[C@H]3[C@@H](CC[C@]45OC4C(O)=CC[C@]35C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol?
The InChIKey is DUGBZTQMKKSPLF-FDZGPCPOSA-N. The full InChI is InChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h7,11-13,15-16,20-21H,3-6,8-10H2,1-2H3/t11-,12-,13-,15-,16?,17-,18+,19-/m0/s1.
What are the key properties of (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol?
(1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol has a molecular weight of 304.43 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol is sourced from PubChem (CID 18664608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).