(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one

C20H28O2 — CID 150061489

IUPAC(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
SMILESCCCC[C@@H]1[C@H]2CCc3cc(OC)ccc3[C@H]2CC(=O)[C@H]1C
InChIInChI=1S/C20H28O2/c1-4-5-6-16-13(2)20(21)12-19-17-10-8-15(22-3)11-14(17)7-9-18(16)19/h8,10-11,13,16,18-19H,4-7,9,12H2,1-3H3/t13-,16-,18+,19+/m0/s1
InChIKeyDNJUPYQYAPDKRE-PTKHLAPESA-N
MW300.44 g/mol
LogP4.76
Rot. Bonds4

About (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one

(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one (PubChem CID 150061489) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
PubChem CID150061489
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
SMILESCCCC[C@@H]1[C@H]2CCc3cc(OC)ccc3[C@H]2CC(=O)[C@H]1C
InChIInChI=1S/C20H28O2/c1-4-5-6-16-13(2)20(21)12-19-17-10-8-15(22-3)11-14(17)7-9-18(16)19/h8,10-11,13,16,18-19H,4-7,9,12H2,1-3H3/t13-,16-,18+,19+/m0/s1
InChIKeyDNJUPYQYAPDKRE-PTKHLAPESA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one with MolForge

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Related Compounds

(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
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(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
3-methoxy-17-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 14583318
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene
CID 177207233
(8R,9S,13S,14S)-13-ethyl-3-methoxy-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 14257189
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
1-deuterio-8-methoxy-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 142637622
8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol
CID 59125908
9-methoxy-1,2-dimethyl-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 142184615
(12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine
CID 143682116
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
The IUPAC name of (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one (CID 150061489) is (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one.
What is the SMILES notation for (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
The canonical SMILES for (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one is CCCC[C@@H]1[C@H]2CCc3cc(OC)ccc3[C@H]2CC(=O)[C@H]1C.
What is the InChIKey of (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
The InChIKey is DNJUPYQYAPDKRE-PTKHLAPESA-N. The full InChI is InChI=1S/C20H28O2/c1-4-5-6-16-13(2)20(21)12-19-17-10-8-15(22-3)11-14(17)7-9-18(16)19/h8,10-11,13,16,18-19H,4-7,9,12H2,1-3H3/t13-,16-,18+,19+/m0/s1.
What are the key properties of (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one?
(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one has a molecular weight of 300.44 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one is sourced from PubChem (CID 150061489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).