(1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C20H28O2 — CID 127046430

IUPAC(1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)10-9-18(22)20(17,4)12-21/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t17-,19-,20-/m1/s1
InChIKeyJGPOWYPHMGZEQC-MISYRCLQSA-N
MW300.44 g/mol
LogP3.99
Rot. Bonds2

About (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

(1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 127046430) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID127046430
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)10-9-18(22)20(17,4)12-21/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t17-,19-,20-/m1/s1
InChIKeyJGPOWYPHMGZEQC-MISYRCLQSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 127046430) is (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CO)C(=O)CC[C@]21C.
What is the InChIKey of (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is JGPOWYPHMGZEQC-MISYRCLQSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)10-9-18(22)20(17,4)12-21/h5,7,11,13,17,21H,6,8-10,12H2,1-4H3/t17-,19-,20-/m1/s1.
What are the key properties of (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-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 (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 127046430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).