(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

C17H22O2 — CID 68581610

IUPAC(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCCC[C@@]12CCC(=O)C[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C17H22O2/c1-2-8-17-9-7-15(19)11-13(17)4-3-12-10-14(18)5-6-16(12)17/h5-6,10,13,18H,2-4,7-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyQUCFOZYANMEGCO-SUMWQHHRSA-N
MW258.36 g/mol
LogP3.75
Rot. Bonds2

About (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one

(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (PubChem CID 68581610) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
PubChem CID68581610
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILESCCC[C@@]12CCC(=O)C[C@@H]1CCc1cc(O)ccc12
InChIInChI=1S/C17H22O2/c1-2-8-17-9-7-15(19)11-13(17)4-3-12-10-14(18)5-6-16(12)17/h5-6,10,13,18H,2-4,7-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyQUCFOZYANMEGCO-SUMWQHHRSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The IUPAC name of (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one (CID 68581610) is (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one.
What is the SMILES notation for (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The canonical SMILES for (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is CCC[C@@]12CCC(=O)C[C@@H]1CCc1cc(O)ccc12.
What is the InChIKey of (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
The InChIKey is QUCFOZYANMEGCO-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-8-17-9-7-15(19)11-13(17)4-3-12-10-14(18)5-6-16(12)17/h5-6,10,13,18H,2-4,7-9,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one?
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one has a molecular weight of 258.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one is sourced from PubChem (CID 68581610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).