4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate

C24H29O5- — CID 11874844

IUPAC4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
SMILESCC(CCC(=O)[O-])=C1CC[C@@H](C)[C@H](C)[C@]1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O5/c1-15-5-10-20(16(2)6-11-22(25)26)24(4,17(15)3)14-28-19-9-7-18-8-12-23(27)29-21(18)13-19/h7-9,12-13,15,17H,5-6,10-11,14H2,1-4H3,(H,25,26)/p-1/t15-,17+,24+/m1/s1
InChIKeyGABUDCHNRRTVEJ-RLJZQAMKSA-M
MW397.49 g/mol
LogP4.09
Rot. Bonds6

About 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate

4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate (PubChem CID 11874844) has the molecular formula C24H29O5- and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate.

Molecular Properties

Compound Name4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
PubChem CID11874844
Molecular FormulaC24H29O5-
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC Name4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
SMILESCC(CCC(=O)[O-])=C1CC[C@@H](C)[C@H](C)[C@]1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O5/c1-15-5-10-20(16(2)6-11-22(25)26)24(4,17(15)3)14-28-19-9-7-18-8-12-23(27)29-21(18)13-19/h7-9,12-13,15,17H,5-6,10-11,14H2,1-4H3,(H,25,26)/p-1/t15-,17+,24+/m1/s1
InChIKeyGABUDCHNRRTVEJ-RLJZQAMKSA-M
XLogP4.09
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 139081078
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CID 73241696
7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
CID 22333162
3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide
CID 46219869
3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
CID 23267023
3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
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3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 11873287
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
N-methyl-N-(2-methylcyclohexyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 134004095
(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid
CID 163193804
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
ethyl (4R)-4-methyl-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate?
The IUPAC name of 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate (CID 11874844) is 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate.
What is the SMILES notation for 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate?
The canonical SMILES for 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate is CC(CCC(=O)[O-])=C1CC[C@@H](C)[C@H](C)[C@]1(C)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate?
The InChIKey is GABUDCHNRRTVEJ-RLJZQAMKSA-M. The full InChI is InChI=1S/C24H30O5/c1-15-5-10-20(16(2)6-11-22(25)26)24(4,17(15)3)14-28-19-9-7-18-8-12-23(27)29-21(18)13-19/h7-9,12-13,15,17H,5-6,10-11,14H2,1-4H3,(H,25,26)/p-1/t15-,17+,24+/m1/s1.
What are the key properties of 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate?
4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate has a molecular weight of 397.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate is sourced from PubChem (CID 11874844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).