[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate

C27H37ClO6 — CID 71551561

IUPAC[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C27H37ClO6/c1-7-8-23(31)34-22(13-27(6)16(3)10-12-21(30)18(27)5)15(2)9-11-19-25(32)20(14-29)17(4)24(28)26(19)33/h9,14,16,18,22,32-33H,7-8,10-13H2,1-6H3/b15-9+/t16-,18+,22+,27+/m1/s1
InChIKeyOVAYZZYVDNDIDK-AWXIPIMRSA-N
MW493.04 g/mol
LogP6.10
Rot. Bonds9

About [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate

[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate (PubChem CID 71551561) has the molecular formula C27H37ClO6 and a molecular weight of 493.04 g/mol. Its IUPAC name is [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate.

Molecular Properties

Compound Name[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
PubChem CID71551561
Molecular FormulaC27H37ClO6
Molecular Weight493.04 g/mol
Exact Mass492.23
IUPAC Name[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C27H37ClO6/c1-7-8-23(31)34-22(13-27(6)16(3)10-12-21(30)18(27)5)15(2)9-11-19-25(32)20(14-29)17(4)24(28)26(19)33/h9,14,16,18,22,32-33H,7-8,10-13H2,1-6H3/b15-9+/t16-,18+,22+,27+/m1/s1
InChIKeyOVAYZZYVDNDIDK-AWXIPIMRSA-N
XLogP6.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate?
The IUPAC name of [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate (CID 71551561) is [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate.
What is the SMILES notation for [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate?
The canonical SMILES for [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate is CCCC(=O)O[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate?
The InChIKey is OVAYZZYVDNDIDK-AWXIPIMRSA-N. The full InChI is InChI=1S/C27H37ClO6/c1-7-8-23(31)34-22(13-27(6)16(3)10-12-21(30)18(27)5)15(2)9-11-19-25(32)20(14-29)17(4)24(28)26(19)33/h9,14,16,18,22,32-33H,7-8,10-13H2,1-6H3/b15-9+/t16-,18+,22+,27+/m1/s1.
What are the key properties of [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate?
[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate has a molecular weight of 493.04 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate is sourced from PubChem (CID 71551561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).