(2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol

C19H27NO4 — CID 155743572

IUPAC(2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol
SMILESC=N/C(=C\C)c1ccc(O[C@H]2O[C@H](CO)C[C@@H](C)C[C@@H]2O)c(C)c1
InChIInChI=1S/C19H27NO4/c1-5-16(20-4)14-6-7-18(13(3)10-14)24-19-17(22)9-12(2)8-15(11-21)23-19/h5-7,10,12,15,17,19,21-22H,4,8-9,11H2,1-3H3/b16-5-/t12-,15+,17+,19-/m1/s1
InChIKeyWUUGXBPNVXKJRF-SWQZBGLSSA-N
MW333.43 g/mol
LogP2.93
Rot. Bonds5

About (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol

(2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol (PubChem CID 155743572) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol
PubChem CID155743572
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol
SMILESC=N/C(=C\C)c1ccc(O[C@H]2O[C@H](CO)C[C@@H](C)C[C@@H]2O)c(C)c1
InChIInChI=1S/C19H27NO4/c1-5-16(20-4)14-6-7-18(13(3)10-14)24-19-17(22)9-12(2)8-15(11-21)23-19/h5-7,10,12,15,17,19,21-22H,4,8-9,11H2,1-3H3/b16-5-/t12-,15+,17+,19-/m1/s1
InChIKeyWUUGXBPNVXKJRF-SWQZBGLSSA-N
XLogP2.93
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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N,2-dimethyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]-N-(2-methylphenyl)aniline;ethane;prop-1-ene
CID 142975296
[(4S)-4,6-dimethyloxan-2-yl]methanol
CID 59821303
(3S,6S)-3,6-bis(hydroxymethyl)-2-methoxyoxan-4-ol
CID 143771593
6-(hydroxymethyl)-2-naphthalen-2-yloxyoxane-3,4-diol
CID 2835137
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180
(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione
CID 165077172
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]phenoxy]oxane-3,4,5-triol
CID 164835814
2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918521
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methyl-4-(trifluoromethyl)phenoxy]oxane-2-carboxylic acid
CID 163519328
N-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide
CID 144641341

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol?
The IUPAC name of (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol (CID 155743572) is (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol.
What is the SMILES notation for (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol?
The canonical SMILES for (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol is C=N/C(=C\C)c1ccc(O[C@H]2O[C@H](CO)C[C@@H](C)C[C@@H]2O)c(C)c1.
What is the InChIKey of (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol?
The InChIKey is WUUGXBPNVXKJRF-SWQZBGLSSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-16(20-4)14-6-7-18(13(3)10-14)24-19-17(22)9-12(2)8-15(11-21)23-19/h5-7,10,12,15,17,19,21-22H,4,8-9,11H2,1-3H3/b16-5-/t12-,15+,17+,19-/m1/s1.
What are the key properties of (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol?
(2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol has a molecular weight of 333.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,7S)-7-(hydroxymethyl)-5-methyl-2-[2-methyl-4-[(Z)-1-(methylideneamino)prop-1-enyl]phenoxy]oxepan-3-ol is sourced from PubChem (CID 155743572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).