(1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde

C24H42O — CID 163107560

IUPAC(1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
SMILESCC(C)C[C@@H]1[C@@](C)(C=O)CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C
InChIInChI=1S/C24H42O/c1-17(2)15-20-22(5,16-25)13-9-19-23(6)12-8-11-21(3,4)18(23)10-14-24(19,20)7/h16-20H,8-15H2,1-7H3/t18?,19?,20-,22-,23+,24-/m1/s1
InChIKeyBNCZEEFOKPCZBF-HINWWTEGSA-N
MW346.60 g/mol
LogP6.90
Rot. Bonds3

About (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde

(1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde (PubChem CID 163107560) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
PubChem CID163107560
Molecular FormulaC24H42O
Molecular Weight346.60 g/mol
Exact Mass346.32
IUPAC Name(1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
SMILESCC(C)C[C@@H]1[C@@](C)(C=O)CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C
InChIInChI=1S/C24H42O/c1-17(2)15-20-22(5,16-25)13-9-19-23(6)12-8-11-21(3,4)18(23)10-14-24(19,20)7/h16-20H,8-15H2,1-7H3/t18?,19?,20-,22-,23+,24-/m1/s1
InChIKeyBNCZEEFOKPCZBF-HINWWTEGSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde with MolForge

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Related Compounds

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CID 14564449
(2R,3R,3aS,5aR,9aR,9bS)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 15119526
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 11326641
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
[(1S)-2-[(2S,3S,3aR,5aS,9aS,9bR)-2-formyl-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl] acetate
CID 15119527
(1R,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 173182410
2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14137608

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
The IUPAC name of (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde (CID 163107560) is (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde.
What is the SMILES notation for (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
The canonical SMILES for (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde is CC(C)C[C@@H]1[C@@](C)(C=O)CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C.
What is the InChIKey of (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
The InChIKey is BNCZEEFOKPCZBF-HINWWTEGSA-N. The full InChI is InChI=1S/C24H42O/c1-17(2)15-20-22(5,16-25)13-9-19-23(6)12-8-11-21(3,4)18(23)10-14-24(19,20)7/h16-20H,8-15H2,1-7H3/t18?,19?,20-,22-,23+,24-/m1/s1.
What are the key properties of (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde?
(1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde has a molecular weight of 346.60 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde is sourced from PubChem (CID 163107560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).