10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite

C21H36O4S — CID 144732238

IUPAC10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite
SMILESC=C1CCC2C3CCCC(C)(C)C3CCC2(CC)C1=O.COS(=O)OC
InChIInChI=1S/C19H30O.C2H6O3S/c1-5-19-12-10-15-14(7-6-11-18(15,3)4)16(19)9-8-13(2)17(19)20;1-4-6(3)5-2/h14-16H,2,5-12H2,1,3-4H3;1-2H3
InChIKeyBVPBDHIOKKGXHJ-UHFFFAOYSA-N
MW384.58 g/mol
LogP5.01
Rot. Bonds3

About 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite

10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite (PubChem CID 144732238) has the molecular formula C21H36O4S and a molecular weight of 384.58 g/mol. Its IUPAC name is 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite.

Molecular Properties

Compound Name10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite
PubChem CID144732238
Molecular FormulaC21H36O4S
Molecular Weight384.58 g/mol
Exact Mass384.23
IUPAC Name10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite
SMILESC=C1CCC2C3CCCC(C)(C)C3CCC2(CC)C1=O.COS(=O)OC
InChIInChI=1S/C19H30O.C2H6O3S/c1-5-19-12-10-15-14(7-6-11-18(15,3)4)16(19)9-8-13(2)17(19)20;1-4-6(3)5-2/h14-16H,2,5-12H2,1,3-4H3;1-2H3
InChIKeyBVPBDHIOKKGXHJ-UHFFFAOYSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

13-ethyl-6,10-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 91159612
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144653601
(3aS,5aR,9aS,9bR)-3a,6,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrobenzo[e][1]benzofuran
CID 70475897
[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
CID 18604130
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
(4aR)-4,4,7,7-tetramethyl-8-(2-methylpropyl)-1,2,3,4a,5,6,8,8a-octahydronaphthalene
CID 166130480
(8R,9S,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10379264
(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87191294
2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde
CID 144732267
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
(17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methanolate;rubidium(1+)
CID 144653553

Frequently Asked Questions

What is the IUPAC name of 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite?
The IUPAC name of 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite (CID 144732238) is 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite.
What is the SMILES notation for 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite?
The canonical SMILES for 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite is C=C1CCC2C3CCCC(C)(C)C3CCC2(CC)C1=O.COS(=O)OC.
What is the InChIKey of 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite?
The InChIKey is BVPBDHIOKKGXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O.C2H6O3S/c1-5-19-12-10-15-14(7-6-11-18(15,3)4)16(19)9-8-13(2)17(19)20;1-4-6(3)5-2/h14-16H,2,5-12H2,1,3-4H3;1-2H3.
What are the key properties of 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite?
10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite has a molecular weight of 384.58 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite is sourced from PubChem (CID 144732238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).