(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde

C20H32O — CID 54358558

IUPAC(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde
SMILESCC(C)C1C=C2CCC3[C@@](C)(C=O)CCC[C@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-15,17-18H,5-11H2,1-4H3/t15?,17-,18?,19-,20-/m1/s1
InChIKeyUKVUCMYWONIEKD-GDFXLJFKSA-N
MW288.48 g/mol
LogP5.40
Rot. Bonds2

About (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde

(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde (PubChem CID 54358558) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde
PubChem CID54358558
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde
SMILESCC(C)C1C=C2CCC3[C@@](C)(C=O)CCC[C@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-15,17-18H,5-11H2,1-4H3/t15?,17-,18?,19-,20-/m1/s1
InChIKeyUKVUCMYWONIEKD-GDFXLJFKSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 21117614
[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 124914171
1-O-[[(1R,4aS,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] 2-O-[[(1R,4aR,4bR,7R,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
CID 124936804
[(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methyl (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 90843635
(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
CID 10966872
(1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 101109037
(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10591663
(4bS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 144894862
bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthren-1-yl)methanone
CID 122390296
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
(1R,4aS,5R,8aS)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162987813
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
The IUPAC name of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde (CID 54358558) is (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde.
What is the SMILES notation for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
The canonical SMILES for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde is CC(C)C1C=C2CCC3[C@@](C)(C=O)CCC[C@]3(C)[C@@H]2CC1.
What is the InChIKey of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
The InChIKey is UKVUCMYWONIEKD-GDFXLJFKSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-15,17-18H,5-11H2,1-4H3/t15?,17-,18?,19-,20-/m1/s1.
What are the key properties of (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde?
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde has a molecular weight of 288.48 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde is sourced from PubChem (CID 54358558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).