1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde

C20H32O2 — CID 58231607

IUPAC1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde
SMILESCCC1C(C=O)CCC2C1CCC1C(C)(C)C(=O)CCC21C
InChIInChI=1S/C20H32O2/c1-5-14-13(12-21)6-8-16-15(14)7-9-17-19(2,3)18(22)10-11-20(16,17)4/h12-17H,5-11H2,1-4H3
InChIKeyCGBMUHQCSZOTSD-UHFFFAOYSA-N
MW304.47 g/mol
LogP4.66
Rot. Bonds2

About 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde

1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde (PubChem CID 58231607) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde
PubChem CID58231607
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde
SMILESCCC1C(C=O)CCC2C1CCC1C(C)(C)C(=O)CCC21C
InChIInChI=1S/C20H32O2/c1-5-14-13(12-21)6-8-16-15(14)7-9-17-19(2,3)18(22)10-11-20(16,17)4/h12-17H,5-11H2,1-4H3
InChIKeyCGBMUHQCSZOTSD-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde with MolForge

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Related Compounds

7-ethenyl-1,1,4a,8-tetramethyl-3,4,4b,5,8a,9,10,10a-octahydrophenanthrene-2,6-dione
CID 14864253
8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 71317623
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
CID 122473556
(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 130413740
4-[(1R,3aS,5bS,11aR)-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-4-oxobut-2-enoic acid
CID 123579960
(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162877162
(5S,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522756
(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124928693
(5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522754
(8R,9S,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90470337
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 10961136
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 86692373

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde?
The IUPAC name of 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde (CID 58231607) is 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde.
What is the SMILES notation for 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde?
The canonical SMILES for 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde is CCC1C(C=O)CCC2C1CCC1C(C)(C)C(=O)CCC21C.
What is the InChIKey of 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde?
The InChIKey is CGBMUHQCSZOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-14-13(12-21)6-8-16-15(14)7-9-17-19(2,3)18(22)10-11-20(16,17)4/h12-17H,5-11H2,1-4H3.
What are the key properties of 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde?
1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde has a molecular weight of 304.47 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4b,8,8-trimethyl-7-oxo-2,3,4,4a,5,6,8a,9,10,10a-decahydro-1H-phenanthrene-2-carbaldehyde is sourced from PubChem (CID 58231607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).