(4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol

C20H28O2 — CID 163020578

IUPAC(4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol
SMILESCC(C)c1cc2c(cc1O)C=C1[C@H](O)CCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H28O2/c1-12(2)15-9-13-5-6-17-16(10-14(13)11-19(15)22)18(21)7-8-20(17,3)4/h9-12,17-18,21-22H,5-8H2,1-4H3/t17-,18-/m1/s1
InChIKeyKMWSMLWAQRRZOQ-QZTJIDSGSA-N
MW300.44 g/mol
LogP4.64
Rot. Bonds1

About (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol

(4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol (PubChem CID 163020578) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol.

Molecular Properties

Compound Name(4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol
PubChem CID163020578
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol
SMILESCC(C)c1cc2c(cc1O)C=C1[C@H](O)CCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H28O2/c1-12(2)15-9-13-5-6-17-16(10-14(13)11-19(15)22)18(21)7-8-20(17,3)4/h9-12,17-18,21-22H,5-8H2,1-4H3/t17-,18-/m1/s1
InChIKeyKMWSMLWAQRRZOQ-QZTJIDSGSA-N
XLogP4.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol with MolForge

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Related Compounds

1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 163002569
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
2-[(5-hydroxy-6-propan-2-yl-1H-inden-2-yl)oxy]acetic acid
CID 118963267
(12,12-dimethyl-6-propan-2-yl-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7-tetraenyl) acetate
CID 10592261
8-methyl-2-propan-2-yl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
CID 143938277
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 163049871
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
4b,7,8,8-tetramethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
CID 162853466
4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
CID 162545241
(4bR,8aS,10R)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
CID 101274446
(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
CID 158310073
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819

Frequently Asked Questions

What is the IUPAC name of (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol?
The IUPAC name of (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol (CID 163020578) is (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol.
What is the SMILES notation for (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol?
The canonical SMILES for (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol is CC(C)c1cc2c(cc1O)C=C1[C@H](O)CCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol?
The InChIKey is KMWSMLWAQRRZOQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)15-9-13-5-6-17-16(10-14(13)11-19(15)22)18(21)7-8-20(17,3)4/h9-12,17-18,21-22H,5-8H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol?
(4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol has a molecular weight of 300.44 g/mol, XLogP of 4.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,11,13-tetraene-4,14-diol is sourced from PubChem (CID 163020578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).