(2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol

C20H20F2O — CID 6419760

IUPAC(2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol
SMILESC[C@@]12CCC3=C(CCc4cc(O)ccc43)[C@]13C[C@@H]3CC2=C(F)F
InChIInChI=1S/C20H20F2O/c1-19-7-6-15-14-4-3-13(23)8-11(14)2-5-16(15)20(19)10-12(20)9-17(19)18(21)22/h3-4,8,12,23H,2,5-7,9-10H2,1H3/t12-,19-,20+/m0/s1
InChIKeyUJOINTKAUJAUDZ-OCCQLPPTSA-N
MW314.38 g/mol
LogP5.45
Rot. Bonds

About (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol

(2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol (PubChem CID 6419760) has the molecular formula C20H20F2O and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol.

Molecular Properties

Compound Name(2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol
PubChem CID6419760
Molecular FormulaC20H20F2O
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol
SMILESC[C@@]12CCC3=C(CCc4cc(O)ccc43)[C@]13C[C@@H]3CC2=C(F)F
InChIInChI=1S/C20H20F2O/c1-19-7-6-15-14-4-3-13(23)8-11(14)2-5-16(15)20(19)10-12(20)9-17(19)18(21)22/h3-4,8,12,23H,2,5-7,9-10H2,1H3/t12-,19-,20+/m0/s1
InChIKeyUJOINTKAUJAUDZ-OCCQLPPTSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol with MolForge

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Related Compounds

(2R,4R,6S,7S)-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraene-6,14-diol
CID 11087764
(2S,4S,7S)-14-hydroxy-7-methyl-13-(2-phenylethyl)pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11,13,15-tetraen-6-one
CID 11581782
13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 142815625
[(2S,4S,6R,7S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraenyl] acetate
CID 15454765
(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 91462796
(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142815627
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 6451472
(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 27234257
(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 156531418
9,10-dihydrophenanthrene-2,6-diol
CID 163031531
(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
CID 22294763
9,10-dihydrophenanthren-2-ol;ethane
CID 91093084

Frequently Asked Questions

What is the IUPAC name of (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol?
The IUPAC name of (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol (CID 6419760) is (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol.
What is the SMILES notation for (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol?
The canonical SMILES for (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol is C[C@@]12CCC3=C(CCc4cc(O)ccc43)[C@]13C[C@@H]3CC2=C(F)F.
What is the InChIKey of (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol?
The InChIKey is UJOINTKAUJAUDZ-OCCQLPPTSA-N. The full InChI is InChI=1S/C20H20F2O/c1-19-7-6-15-14-4-3-13(23)8-11(14)2-5-16(15)20(19)10-12(20)9-17(19)18(21)22/h3-4,8,12,23H,2,5-7,9-10H2,1H3/t12-,19-,20+/m0/s1.
What are the key properties of (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol?
(2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol has a molecular weight of 314.38 g/mol, XLogP of 5.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7R)-6-(difluoromethylidene)-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraen-14-ol is sourced from PubChem (CID 6419760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).