CID 71434257

C23H36O2 — CID 71434257

IUPAC—
SMILESCC[CH]C[CH]CC[C@@H]1[C@@H]2C(=CCC[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C23H36O2/c1-5-7-8-9-10-13-20-18(4)15-16-19-12-11-14-21(22(19)20)25-23(24)17(3)6-2/h7,9,12,15-18,20-22H,5-6,8,10-11,13-14H2,1-4H3/t17-,18-,20-,21-,22-/m0/s1
InChIKeyAZQRJXSNTKKKQI-FQFSJJOFSA-N
MW344.54 g/mol
LogP6.09
Rot. Bonds9

About CID 71434257

CID 71434257 (PubChem CID 71434257) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol.

Molecular Properties

Compound NameCID 71434257
PubChem CID71434257
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name—
SMILESCC[CH]C[CH]CC[C@@H]1[C@@H]2C(=CCC[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C23H36O2/c1-5-7-8-9-10-13-20-18(4)15-16-19-12-11-14-21(22(19)20)25-23(24)17(3)6-2/h7,9,12,15-18,20-22H,5-6,8,10-11,13-14H2,1-4H3/t17-,18-,20-,21-,22-/m0/s1
InChIKeyAZQRJXSNTKKKQI-FQFSJJOFSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,7S,8S,8aR)-7-methyl-8-(2-methylpropyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155486030
[8-(7-hydroperoxy-3,5-dihydroxyheptyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 18714724
7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 23259248
[(1S,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 118241405
1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate
CID 67883512
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylpentanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18666321
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155247170
[(1S,7S,8S,8aR)-8-(3,3-dimethylbutyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59365096
(3R,5R)-7-[(1S,2S,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 10137177
sodium (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-propylpentanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 23717339
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-tert-butyl-6-dimethylsilyloxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylpentanoate
CID 173324085
[8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 54052594

Frequently Asked Questions

What is the IUPAC name of CID 71434257?
The IUPAC name of CID 71434257 (CID 71434257) is not available.
What is the SMILES notation for CID 71434257?
The canonical SMILES for CID 71434257 is CC[CH]C[CH]CC[C@@H]1[C@@H]2C(=CCC[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C.
What is the InChIKey of CID 71434257?
The InChIKey is AZQRJXSNTKKKQI-FQFSJJOFSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-7-8-9-10-13-20-18(4)15-16-19-12-11-14-21(22(19)20)25-23(24)17(3)6-2/h7,9,12,15-18,20-22H,5-6,8,10-11,13-14H2,1-4H3/t17-,18-,20-,21-,22-/m0/s1.
What are the key properties of CID 71434257?
CID 71434257 has a molecular weight of 344.54 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71434257 is sourced from PubChem (CID 71434257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).