1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone

C21H28O2 — CID 101249766

IUPAC1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@@]1(C)C(C)=O
InChIInChI=1S/C21H28O2/c1-5-6-20-19-9-7-15-13-16(23-4)8-10-17(15)18(19)11-12-21(20,3)14(2)22/h5,8,10,13,18-20H,1,6-7,9,11-12H2,2-4H3/t18-,19-,20+,21+/m1/s1
InChIKeyXTTAPINFCXOJST-CGXNFDGLSA-N
MW312.45 g/mol
LogP4.92
Rot. Bonds4

About 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone

1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone (PubChem CID 101249766) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
PubChem CID101249766
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
SMILESC=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@@]1(C)C(C)=O
InChIInChI=1S/C21H28O2/c1-5-6-20-19-9-7-15-13-16(23-4)8-10-17(15)18(19)11-12-21(20,3)14(2)22/h5,8,10,13,18-20H,1,6-7,9,11-12H2,2-4H3/t18-,19-,20+,21+/m1/s1
InChIKeyXTTAPINFCXOJST-CGXNFDGLSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone with MolForge

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Related Compounds

methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061
methyl (1S,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11893400
methyl (1R,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 7279709
(2R,3R,4S,5R,6R)-2-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53356275
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
(2R,3R,4S,5R,6R)-2-[(1R)-1-[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]but-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53356277
[(2R,3R,4S,5S,6S)-6-[[(1S,2S,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 53355952
1-[(1R,2R,3S,5S,6R,7S,10S)-6-hydroxy-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trienyl]ethanone
CID 67686537
[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate
CID 15677081
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone (CID 101249766) is 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone is C=CC[C@H]1[C@@H]2CCc3cc(OC)ccc3[C@H]2CC[C@@]1(C)C(C)=O.
What is the InChIKey of 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone?
The InChIKey is XTTAPINFCXOJST-CGXNFDGLSA-N. The full InChI is InChI=1S/C21H28O2/c1-5-6-20-19-9-7-15-13-16(23-4)8-10-17(15)18(19)11-12-21(20,3)14(2)22/h5,8,10,13,18-20H,1,6-7,9,11-12H2,2-4H3/t18-,19-,20+,21+/m1/s1.
What are the key properties of 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone?
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone has a molecular weight of 312.45 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone is sourced from PubChem (CID 101249766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).