[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol

C27H29NO7 — CID 135024884

IUPAC[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H29NO7/c1-19-25(32-17-20-8-4-2-5-9-20)26(33-18-21-10-6-3-7-11-21)24(16-29)35-27(19)34-23-14-12-22(13-15-23)28(30)31/h2-15,19,24-27,29H,16-18H2,1H3
InChIKeyWSJCOPHTVHFGNJ-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.50
Rot. Bonds10

About [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol

[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 135024884) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID135024884
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H29NO7/c1-19-25(32-17-20-8-4-2-5-9-20)26(33-18-21-10-6-3-7-11-21)24(16-29)35-27(19)34-23-14-12-22(13-15-23)28(30)31/h2-15,19,24-27,29H,16-18H2,1H3
InChIKeyWSJCOPHTVHFGNJ-UHFFFAOYSA-N
XLogP4.50
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
CID 20676533
[(3R,4S,6R)-6-[(2R,5S)-6-(hydroxymethyl)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70905902
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14411549
(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 20676521
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880

Frequently Asked Questions

What is the IUPAC name of [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol (CID 135024884) is [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol is CC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is WSJCOPHTVHFGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7/c1-19-25(32-17-20-8-4-2-5-9-20)26(33-18-21-10-6-3-7-11-21)24(16-29)35-27(19)34-23-14-12-22(13-15-23)28(30)31/h2-15,19,24-27,29H,16-18H2,1H3.
What are the key properties of [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol?
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 479.53 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 135024884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).