(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

C27H37ClO4 — CID 88510906

IUPAC(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(OC(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C27H37ClO4/c1-7-17-12-18(8-11-24(17)28)22-15-21(32-26(2,3)4)16-27(5,6)23(22)10-9-20-13-19(29)14-25(30)31-20/h8-12,19-21,29H,7,13-16H2,1-6H3/b10-9+/t19-,20-,21?/m0/s1
InChIKeyRYVUNYLYGHPBPT-HGZSVKCJSA-N
MW461.04 g/mol
LogP6.28
Rot. Bonds5

About (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 88510906) has the molecular formula C27H37ClO4 and a molecular weight of 461.04 g/mol. Its IUPAC name is (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID88510906
Molecular FormulaC27H37ClO4
Molecular Weight461.04 g/mol
Exact Mass460.24
IUPAC Name(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(OC(C)(C)C)C2)ccc1Cl
InChIInChI=1S/C27H37ClO4/c1-7-17-12-18(8-11-24(17)28)22-15-21(32-26(2,3)4)16-27(5,6)23(22)10-9-20-13-19(29)14-25(30)31-20/h8-12,19-21,29H,7,13-16H2,1-6H3/b10-9+/t19-,20-,21?/m0/s1
InChIKeyRYVUNYLYGHPBPT-HGZSVKCJSA-N
XLogP6.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.04
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 88510906) is (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is CCc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(OC(C)(C)C)C2)ccc1Cl.
What is the InChIKey of (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is RYVUNYLYGHPBPT-HGZSVKCJSA-N. The full InChI is InChI=1S/C27H37ClO4/c1-7-17-12-18(8-11-24(17)28)22-15-21(32-26(2,3)4)16-27(5,6)23(22)10-9-20-13-19(29)14-25(30)31-20/h8-12,19-21,29H,7,13-16H2,1-6H3/b10-9+/t19-,20-,21?/m0/s1.
What are the key properties of (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 461.04 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(E)-2-[2-(4-chloro-3-ethylphenyl)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 88510906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).