1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol

C16H24O2 — CID 71335081

IUPAC1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol
SMILESOC1C=C2CCC3CCCC4CCC(C1O)C2C34
InChIInChI=1S/C16H24O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h8-10,12-18H,1-7H2
InChIKeyXJDXZCLMSMTKNQ-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.50
Rot. Bonds

About 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol

1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol (PubChem CID 71335081) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol.

Molecular Properties

Compound Name1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol
PubChem CID71335081
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol
SMILESOC1C=C2CCC3CCCC4CCC(C1O)C2C34
InChIInChI=1S/C16H24O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h8-10,12-18H,1-7H2
InChIKeyXJDXZCLMSMTKNQ-UHFFFAOYSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 637473
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CID 24776072
yuexiandujisu F
CID 90670331
(3S,4aS,6aS,6bR,8aR,12aR,14R,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
CID 14313581
1-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
CID 73004176
(1S,2R,3R,7R)-1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydronaphthalene-2,3-diol
CID 76334735
(1R,2S,5S,7S,9S,10R,13S,15R)-5-ethenyl-2,5,15-trimethyltetracyclo[7.5.1.02,7.011,15]pentadec-11-ene-10,13-diol
CID 166626315
(1S)-1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 172447678
(1S)-1-[(2S,4aR,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 11551288
4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-3,14,14a-triol
CID 14313580
(1R,2Z,3R,4aS,4bR,8aS,10aS)-2-(2-hydroxyethylidene)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-ol
CID 49780445
1-(5-Hydroxy-3-methylpent-3-enyl)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-ol
CID 85259021

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol?
The IUPAC name of 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol (CID 71335081) is 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol.
What is the SMILES notation for 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol?
The canonical SMILES for 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol is OC1C=C2CCC3CCCC4CCC(C1O)C2C34.
What is the InChIKey of 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol?
The InChIKey is XJDXZCLMSMTKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h8-10,12-18H,1-7H2.
What are the key properties of 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol?
1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol has a molecular weight of 248.37 g/mol, XLogP of 2.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,2-diol is sourced from PubChem (CID 71335081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).