(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde

C23H36O2 — CID 162929953

IUPAC(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
SMILESC=C1CC[C@@H]2[C@@]3(C=O)CCCC(C)(C)[C@@H]3CC[C@@]2(C)C1CCC(C)=O
InChIInChI=1S/C23H36O2/c1-16-7-10-20-22(5,18(16)9-8-17(2)25)14-11-19-21(3,4)12-6-13-23(19,20)15-24/h15,18-20H,1,6-14H2,2-5H3/t18?,19-,20-,22-,23+/m0/s1
InChIKeyKSJHEGGDTGLBND-GPUKDSNQSA-N
MW344.54 g/mol
LogP5.75
Rot. Bonds4

About (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde

(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde (PubChem CID 162929953) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde.

Molecular Properties

Compound Name(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
PubChem CID162929953
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
SMILESC=C1CC[C@@H]2[C@@]3(C=O)CCCC(C)(C)[C@@H]3CC[C@@]2(C)C1CCC(C)=O
InChIInChI=1S/C23H36O2/c1-16-7-10-20-22(5,18(16)9-8-17(2)25)14-11-19-21(3,4)12-6-13-23(19,20)15-24/h15,18-20H,1,6-14H2,2-5H3/t18?,19-,20-,22-,23+/m0/s1
InChIKeyKSJHEGGDTGLBND-GPUKDSNQSA-N
XLogP5.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 10565597
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
(E)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N,N,4-trimethylhex-3-enamide
CID 102482385
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
4-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 162878409
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
CID 10881698
(NZ)-N-[(Z)-8-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ylidene]hydroxylamine
CID 7075053
[(E)-5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-phosphanylphosphane
CID 134235566
(1S,4aR)-5-(5-hydroxy-3-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 146157812

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde?
The IUPAC name of (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde (CID 162929953) is (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde.
What is the SMILES notation for (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde?
The canonical SMILES for (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde is C=C1CC[C@@H]2[C@@]3(C=O)CCCC(C)(C)[C@@H]3CC[C@@]2(C)C1CCC(C)=O.
What is the InChIKey of (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde?
The InChIKey is KSJHEGGDTGLBND-GPUKDSNQSA-N. The full InChI is InChI=1S/C23H36O2/c1-16-7-10-20-22(5,18(16)9-8-17(2)25)14-11-19-21(3,4)12-6-13-23(19,20)15-24/h15,18-20H,1,6-14H2,2-5H3/t18?,19-,20-,22-,23+/m0/s1.
What are the key properties of (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde?
(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde has a molecular weight of 344.54 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde is sourced from PubChem (CID 162929953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).