(3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one

C24H36O4 — CID 91585021

IUPAC(3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one
SMILESCOc1ccc(CO[C@@H]2C[C@@H](C)C(=O)C(=C(C)CCCC(C)C)[C@@H]2OC)cc1
InChIInChI=1S/C24H36O4/c1-16(2)8-7-9-17(3)22-23(25)18(4)14-21(24(22)27-6)28-15-19-10-12-20(26-5)13-11-19/h10-13,16,18,21,24H,7-9,14-15H2,1-6H3/t18-,21-,24-/m1/s1
InChIKeyKHNZPAFHPMYYRT-MEKIYTOJSA-N
MW388.55 g/mol
LogP5.35
Rot. Bonds9

About (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one

(3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one (PubChem CID 91585021) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one
PubChem CID91585021
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one
SMILESCOc1ccc(CO[C@@H]2C[C@@H](C)C(=O)C(=C(C)CCCC(C)C)[C@@H]2OC)cc1
InChIInChI=1S/C24H36O4/c1-16(2)8-7-9-17(3)22-23(25)18(4)14-21(24(22)27-6)28-15-19-10-12-20(26-5)13-11-19/h10-13,16,18,21,24H,7-9,14-15H2,1-6H3/t18-,21-,24-/m1/s1
InChIKeyKHNZPAFHPMYYRT-MEKIYTOJSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
CID 22661153
(2S)-N-methoxy-3-[4-[(4-methoxyphenyl)methoxy]cyclohexyl]-N,2-dimethylpropanamide
CID 122545576
(1S,4S,5R)-5-[(4-methoxyphenyl)methoxy]bicyclo[2.2.1]heptan-2-one
CID 11481987
5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 22661148
ethyl (Z)-3-[(2S,3S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]-2-methylprop-2-enoate
CID 10883378
(2R,3R,4S,6S)-6-(iodomethyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxane
CID 10835153
3-[(4-methoxyphenyl)methoxy]-1-methylazetidine
CID 20517347
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
trans-(1R,2R)-2-[(4-methoxyphenyl)methoxy]cycloheptan-1-ol
CID 16720719
(1R,4S,6S)-6-[(4-methoxyphenyl)methoxy]bicyclo[2.2.2]octan-2-one
CID 10563294
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one?
The IUPAC name of (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one (CID 91585021) is (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one.
What is the SMILES notation for (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one?
The canonical SMILES for (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one is COc1ccc(CO[C@@H]2C[C@@H](C)C(=O)C(=C(C)CCCC(C)C)[C@@H]2OC)cc1.
What is the InChIKey of (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one?
The InChIKey is KHNZPAFHPMYYRT-MEKIYTOJSA-N. The full InChI is InChI=1S/C24H36O4/c1-16(2)8-7-9-17(3)22-23(25)18(4)14-21(24(22)27-6)28-15-19-10-12-20(26-5)13-11-19/h10-13,16,18,21,24H,7-9,14-15H2,1-6H3/t18-,21-,24-/m1/s1.
What are the key properties of (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one?
(3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one has a molecular weight of 388.55 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one is sourced from PubChem (CID 91585021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).