(4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C20H28O2 — CID 71726322

IUPAC(4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(CO)c1ccc2c(c1)CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(2,3)18(22)9-10-20(16,17)4/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t13?,17-,20+/m0/s1
InChIKeyHUWUBAYNISTFSX-DXCGCXGXSA-N
MW300.44 g/mol
LogP3.99
Rot. Bonds2

About (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

(4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 71726322) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID71726322
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(CO)c1ccc2c(c1)CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(2,3)18(22)9-10-20(16,17)4/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t13?,17-,20+/m0/s1
InChIKeyHUWUBAYNISTFSX-DXCGCXGXSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dehydroabietic Acid
CID 94391
Dehydroabietyl alcohol
CID 15586718
Vedaprofen
CID 72158
Methyl Dehydroabietate
CID 14697
15-Hydroxydehydroabietic Acid
CID 14487943
5beta-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-
CID 5316430
1,4a-Dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 15618
4-(9,10-Dihydrophenanthren-2-yl)butanoic acid
CID 345104
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid
CID 9944781
(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 53820179
9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid
CID 10448477
13-Methyl-4,4-bisnor-8,11,13-podocarpatrien-3-one
CID 6708561

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 71726322) is (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is CC(CO)c1ccc2c(c1)CC[C@H]1C(C)(C)C(=O)CC[C@]21C.
What is the InChIKey of (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is HUWUBAYNISTFSX-DXCGCXGXSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(12-21)14-5-7-16-15(11-14)6-8-17-19(2,3)18(22)9-10-20(16,17)4/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t13?,17-,20+/m0/s1.
What are the key properties of (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 300.44 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 71726322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).