[(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

C29H45NO4 — CID 90128586

IUPAC[(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(OC)cc(C(C)(C)CCCCN2CCOCC2)cc1OC
InChIInChI=1S/C29H45NO4/c1-21(2)24-10-9-22(20-31)17-25(24)28-26(32-5)18-23(19-27(28)33-6)29(3,4)11-7-8-12-30-13-15-34-16-14-30/h17-19,24-25,31H,1,7-16,20H2,2-6H3/t24-,25+/m1/s1
InChIKeyCDNNDJNJQQDHDB-RPBOFIJWSA-N
MW471.68 g/mol
LogP5.47
Rot. Bonds11

About [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol

[(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol (PubChem CID 90128586) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
PubChem CID90128586
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name[(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
SMILESC=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(OC)cc(C(C)(C)CCCCN2CCOCC2)cc1OC
InChIInChI=1S/C29H45NO4/c1-21(2)24-10-9-22(20-31)17-25(24)28-26(32-5)18-23(19-27(28)33-6)29(3,4)11-7-8-12-30-13-15-34-16-14-30/h17-19,24-25,31H,1,7-16,20H2,2-6H3/t24-,25+/m1/s1
InChIKeyCDNNDJNJQQDHDB-RPBOFIJWSA-N
XLogP5.47
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,5-dimethoxyphenyl)-5-methylhexyl]morpholine
CID 164538922
[3-methoxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 3-morpholin-4-ylpropanoate
CID 25028040
cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
CID 66937893
[(3S)-3-[4-(6-bromo-2-methylhexan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611217
2,2-dimethyl-6-morpholin-4-ylhexanoic acid
CID 106713869
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111805178
4-methoxy-3-(4-morpholin-4-ylbutylsulfonyl)benzoic acid
CID 159004403
(1E,4E)-1,5-bis[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]penta-1,4-dien-3-one
CID 127035896
5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 123796369
[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 43516741
2,2-dimethyl-5-morpholin-4-ylpentanoic acid
CID 65254938
(E)-3-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]-1-morpholin-4-ylprop-2-en-1-one
CID 155448258

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The IUPAC name of [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol (CID 90128586) is [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol.
What is the SMILES notation for [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The canonical SMILES for [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol is C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(OC)cc(C(C)(C)CCCCN2CCOCC2)cc1OC.
What is the InChIKey of [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
The InChIKey is CDNNDJNJQQDHDB-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H45NO4/c1-21(2)24-10-9-22(20-31)17-25(24)28-26(32-5)18-23(19-27(28)33-6)29(3,4)11-7-8-12-30-13-15-34-16-14-30/h17-19,24-25,31H,1,7-16,20H2,2-6H3/t24-,25+/m1/s1.
What are the key properties of [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol?
[(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol has a molecular weight of 471.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[2,6-dimethoxy-4-(2-methyl-6-morpholin-4-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol is sourced from PubChem (CID 90128586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).