(4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

C19H30O3 — CID 134838386

IUPAC(4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCOCOC[C@]1(C)CCC[C@@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12
InChIInChI=1S/C19H30O3/c1-18(12-22-13-21-3)9-4-10-19(2)16-7-6-15(20)11-14(16)5-8-17(18)19/h11,16-17H,4-10,12-13H2,1-3H3/t16-,17-,18+,19+/m1/s1
InChIKeyMVSZEAPKCFGUNN-YRXWBPOGSA-N
MW306.45 g/mol
LogP4.12
Rot. Bonds4

About (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

(4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 134838386) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID134838386
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCOCOC[C@]1(C)CCC[C@@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12
InChIInChI=1S/C19H30O3/c1-18(12-22-13-21-3)9-4-10-19(2)16-7-6-15(20)11-14(16)5-8-17(18)19/h11,16-17H,4-10,12-13H2,1-3H3/t16-,17-,18+,19+/m1/s1
InChIKeyMVSZEAPKCFGUNN-YRXWBPOGSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
(4aR,4bR,10bS,12aR)-2,2,4a,10b-tetramethyl-4,4b,5,6,6a,7,8,11,12,12a-decahydrophenanthro[2,1-d][1,3]dioxin-9-one
CID 44531198
Aignopsane Ketal
CID 56926297
Candelalide A
CID 10810899
17-Oxa-d-homoandrost-4-en-3,16-dione
CID 15908082
methyl (1S,4aR,5S)-1,4a-dimethyl-5-[2-(6-methyl-5,8-dioxo-1,4-dihydronaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44458267
3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
CID 44581747
rel-15,16-Epoxy-7-oxopimar-8,14-ene
CID 44179876
methyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 21635002
methyl (1R,4aR,4bS,8aR,10aR)-1,4a,8-trimethyl-6-oxo-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 118722627

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (CID 134838386) is (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is COCOC[C@]1(C)CCC[C@@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12.
What is the InChIKey of (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is MVSZEAPKCFGUNN-YRXWBPOGSA-N. The full InChI is InChI=1S/C19H30O3/c1-18(12-22-13-21-3)9-4-10-19(2)16-7-6-15(20)11-14(16)5-8-17(18)19/h11,16-17H,4-10,12-13H2,1-3H3/t16-,17-,18+,19+/m1/s1.
What are the key properties of (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
(4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 306.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 134838386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).