(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

C29H33NO5 — CID 118084694

IUPAC(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCc1ccc(-c2ccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C29H33NO5/c1-17-2-5-19(6-3-17)23-8-7-20(24-15-22(16-31)27(32)29(34)28(24)33)14-21(23)12-18-4-9-26-25(13-18)30-10-11-35-26/h2-9,13-14,22,24,27-34H,10-12,15-16H2,1H3/t22-,24+,27-,28+,29+/m1/s1
InChIKeyDAJLMWKGJCLUEE-PEWSYWLXSA-N
MW475.59 g/mol
LogP3.24
Rot. Bonds5

About (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 118084694) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID118084694
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESCc1ccc(-c2ccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C29H33NO5/c1-17-2-5-19(6-3-17)23-8-7-20(24-15-22(16-31)27(32)29(34)28(24)33)14-21(23)12-18-4-9-26-25(13-18)30-10-11-35-26/h2-9,13-14,22,24,27-34H,10-12,15-16H2,1H3/t22-,24+,27-,28+,29+/m1/s1
InChIKeyDAJLMWKGJCLUEE-PEWSYWLXSA-N
XLogP3.24
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58340859
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 150527750
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 82261464
(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 24768952
6-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817431
(1R,2R,3S,4S,6R)-4-[4-cyclopropyl-3-[[4-(difluoromethyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 24768950
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide
CID 169150932
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123368605
1-[4-[4-[[2-cyclopropyl-5-[(1S,2S,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]phenyl]methyl]phenoxy]piperidin-1-yl]ethanone
CID 24769658
2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl-ethylamino]ethanol
CID 82071470

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 118084694) is (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is Cc1ccc(-c2ccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cc2ccc3c(c2)NCCO3)cc1.
What is the InChIKey of (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is DAJLMWKGJCLUEE-PEWSYWLXSA-N. The full InChI is InChI=1S/C29H33NO5/c1-17-2-5-19(6-3-17)23-8-7-20(24-15-22(16-31)27(32)29(34)28(24)33)14-21(23)12-18-4-9-26-25(13-18)30-10-11-35-26/h2-9,13-14,22,24,27-34H,10-12,15-16H2,1H3/t22-,24+,27-,28+,29+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 475.59 g/mol, XLogP of 3.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 118084694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).