(2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane

C23H36O3 — CID 101203793

IUPAC(2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane
SMILESCCC/C=C\CC[C@H]1O[C@H](OC(C)(C)C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H36O3/c1-5-6-7-8-12-15-21-20(24-18-19-13-10-9-11-14-19)16-17-22(25-21)26-23(2,3)4/h7-11,13-14,20-22H,5-6,12,15-18H2,1-4H3/b8-7-/t20-,21+,22+/m0/s1
InChIKeyWXITURSIZVQICH-GGWMRMRCSA-N
MW360.54 g/mol
LogP6.03
Rot. Bonds9

About (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane

(2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane (PubChem CID 101203793) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane.

Molecular Properties

Compound Name(2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane
PubChem CID101203793
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane
SMILESCCC/C=C\CC[C@H]1O[C@H](OC(C)(C)C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H36O3/c1-5-6-7-8-12-15-21-20(24-18-19-13-10-9-11-14-19)16-17-22(25-21)26-23(2,3)4/h7-11,13-14,20-22H,5-6,12,15-18H2,1-4H3/b8-7-/t20-,21+,22+/m0/s1
InChIKeyWXITURSIZVQICH-GGWMRMRCSA-N
XLogP6.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6R)-6-ethenyl-2-pentyl-3-phenylmethoxyoxane
CID 134843487
(2S,3S,6R)-2-decyl-6-ethenyl-3-phenylmethoxyoxane
CID 101334126
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134931096
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
CID 122207088
(E)-5-[(1R,2S)-2-phenylmethoxycyclohexyl]pent-2-en-1-ol
CID 6442590
(1R,2S,3S)-2-methoxy-3-phenylmethoxycyclopentan-1-ol
CID 139810577
(4-propylcyclohexyl)oxymethylbenzene
CID 147199890
1-[(2R,3S,6R)-6-methyl-3-phenylmethoxyoxan-2-yl]propan-2-one
CID 11032697

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane?
The IUPAC name of (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane (CID 101203793) is (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane.
What is the SMILES notation for (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane?
The canonical SMILES for (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane is CCC/C=C\CC[C@H]1O[C@H](OC(C)(C)C)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane?
The InChIKey is WXITURSIZVQICH-GGWMRMRCSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-6-7-8-12-15-21-20(24-18-19-13-10-9-11-14-19)16-17-22(25-21)26-23(2,3)4/h7-11,13-14,20-22H,5-6,12,15-18H2,1-4H3/b8-7-/t20-,21+,22+/m0/s1.
What are the key properties of (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane?
(2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane has a molecular weight of 360.54 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-2-[(Z)-hept-3-enyl]-6-[(2-methylpropan-2-yl)oxy]-3-phenylmethoxyoxane is sourced from PubChem (CID 101203793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).