(4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one

C20H30O2 — CID 162395332

IUPAC(4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one
SMILESCC(C)(O)C1=CC2=CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H30O2/c1-18(2)16-9-6-13-12-14(19(3,4)22)7-8-15(13)20(16,5)11-10-17(18)21/h6,12,15-16,22H,7-11H2,1-5H3/t15-,16-,20+/m1/s1
InChIKeyDOMLIWYUYYSQBJ-QINHECLXSA-N
MW302.46 g/mol
LogP4.44
Rot. Bonds1

About (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one

(4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one (PubChem CID 162395332) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one
PubChem CID162395332
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one
SMILESCC(C)(O)C1=CC2=CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H30O2/c1-18(2)16-9-6-13-12-14(19(3,4)22)7-8-15(13)20(16,5)11-10-17(18)21/h6,12,15-16,22H,7-11H2,1-5H3/t15-,16-,20+/m1/s1
InChIKeyDOMLIWYUYYSQBJ-QINHECLXSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one (CID 162395332) is (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one is CC(C)(O)C1=CC2=CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1.
What is the InChIKey of (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
The InChIKey is DOMLIWYUYYSQBJ-QINHECLXSA-N. The full InChI is InChI=1S/C20H30O2/c1-18(2)16-9-6-13-12-14(19(3,4)22)7-8-15(13)20(16,5)11-10-17(18)21/h6,12,15-16,22H,7-11H2,1-5H3/t15-,16-,20+/m1/s1.
What are the key properties of (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one?
(4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,10aS)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-4,4b,5,6,10,10a-hexahydro-3H-phenanthren-2-one is sourced from PubChem (CID 162395332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).