methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

C26H37NO6 — CID 6671740

IUPACmethyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO
InChIInChI=1S/C26H37NO6/c1-4-32-26-21(11-8-16-28)22(18-12-14-19(15-13-18)25(30)31-3)17-23(33-26)24(29)27(2)20-9-6-5-7-10-20/h12-15,17,20-22,26,28H,4-11,16H2,1-3H3/t21-,22+,26+/m0/s1
InChIKeyDKCQTKKIIUMVHO-VVZHRXSXSA-N
MW459.58 g/mol
LogP4.01
Rot. Bonds9

About methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671740) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6671740
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Namemethyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO
InChIInChI=1S/C26H37NO6/c1-4-32-26-21(11-8-16-28)22(18-12-14-19(15-13-18)25(30)31-3)17-23(33-26)24(29)27(2)20-9-6-5-7-10-20/h12-15,17,20-22,26,28H,4-11,16H2,1-3H3/t21-,22+,26+/m0/s1
InChIKeyDKCQTKKIIUMVHO-VVZHRXSXSA-N
XLogP4.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818568
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930891
(2R,3S,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668160
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818468
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668678
methyl 4-[(2S,3S,4R)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671404
(2S,3R,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N,4-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23875055
(2S,3S,4R)-N-cyclohexyl-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668178
prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671106
(2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668190
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668146
(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818510

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671740) is methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCCO.
What is the InChIKey of methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is DKCQTKKIIUMVHO-VVZHRXSXSA-N. The full InChI is InChI=1S/C26H37NO6/c1-4-32-26-21(11-8-16-28)22(18-12-14-19(15-13-18)25(30)31-3)17-23(33-26)24(29)27(2)20-9-6-5-7-10-20/h12-15,17,20-22,26,28H,4-11,16H2,1-3H3/t21-,22+,26+/m0/s1.
What are the key properties of methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 459.58 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S,4S)-6-[cyclohexyl(methyl)carbamoyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).