(4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one

C17H26O — CID 58650682

IUPAC(4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one
SMILESCCCC1CC[C@H]2C(CCC3=CC(=O)CCC32)C1
InChIInChI=1S/C17H26O/c1-2-3-12-4-8-16-13(10-12)5-6-14-11-15(18)7-9-17(14)16/h11-13,16-17H,2-10H2,1H3/t12?,13?,16-,17?/m0/s1
InChIKeyYMEUJDIWACLKFX-XFCAVVGMSA-N
MW246.39 g/mol
LogP4.52
Rot. Bonds2

About (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one

(4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one (PubChem CID 58650682) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one
PubChem CID58650682
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one
SMILESCCCC1CC[C@H]2C(CCC3=CC(=O)CCC32)C1
InChIInChI=1S/C17H26O/c1-2-3-12-4-8-16-13(10-12)5-6-14-11-15(18)7-9-17(14)16/h11-13,16-17H,2-10H2,1H3/t12?,13?,16-,17?/m0/s1
InChIKeyYMEUJDIWACLKFX-XFCAVVGMSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(4aR,5S,6S)-5-butyl-6-[(1R,3S)-3-hydroxycyclopentyl]-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 139292243
1-ethyl-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 143342565
(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389132
(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389135
6-[2-(4-propylcyclohexyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 139837444
(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one
CID 90679518
carbanide;ethane;1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-id-3-one;tungsten(2+)
CID 176554573
9-cyclopropyl-7-ethyl-7-methyl-8-propyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70992227
3-propylbicyclo[4.2.0]octane
CID 145186098
17-ethyl-17-methyl-2,6,7,8,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4041992
(7Z)-7-(methoxymethylidene)-3-propyl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
CID 67956187
12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 155752461

Frequently Asked Questions

What is the IUPAC name of (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one?
The IUPAC name of (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one (CID 58650682) is (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one?
The canonical SMILES for (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one is CCCC1CC[C@H]2C(CCC3=CC(=O)CCC32)C1.
What is the InChIKey of (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one?
The InChIKey is YMEUJDIWACLKFX-XFCAVVGMSA-N. The full InChI is InChI=1S/C17H26O/c1-2-3-12-4-8-16-13(10-12)5-6-14-11-15(18)7-9-17(14)16/h11-13,16-17H,2-10H2,1H3/t12?,13?,16-,17?/m0/s1.
What are the key properties of (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one?
(4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-7-propyl-4,4a,4b,5,6,7,8,8a,9,10-decahydro-3H-phenanthren-2-one is sourced from PubChem (CID 58650682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).