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

C19H26O2 — CID 71726324

IUPAC(4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(O)c1ccc2c(c1)CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C19H26O2/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(2,3)17(21)9-10-19(15,16)4/h5,7,11-12,16,20H,6,8-10H2,1-4H3/t12?,16-,19+/m0/s1
InChIKeyPMCHCEBDFNHJBI-KIPKWITQSA-N
MW286.42 g/mol
LogP3.95
Rot. Bonds1

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

(4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 71726324) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID71726324
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(O)c1ccc2c(c1)CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C19H26O2/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(2,3)17(21)9-10-19(15,16)4/h5,7,11-12,16,20H,6,8-10H2,1-4H3/t12?,16-,19+/m0/s1
InChIKeyPMCHCEBDFNHJBI-KIPKWITQSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 71726324) is (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is CC(O)c1ccc2c(c1)CC[C@H]1C(C)(C)C(=O)CC[C@]21C.
What is the InChIKey of (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is PMCHCEBDFNHJBI-KIPKWITQSA-N. The full InChI is InChI=1S/C19H26O2/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(2,3)17(21)9-10-19(15,16)4/h5,7,11-12,16,20H,6,8-10H2,1-4H3/t12?,16-,19+/m0/s1.
What are the key properties of (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-7-(1-hydroxyethyl)-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 71726324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).