(1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one

C37H46O8 — CID 11319531

IUPAC(1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one
SMILESC=C(C)C[C@H]1O[C@@H]([C@H](OCc2ccc(OC)cc2)C(C)=O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C37H46O8/c1-24(2)20-33-37(44-23-29-12-18-32(41-7)19-13-29)34(42-21-27-8-14-30(39-5)15-9-27)25(3)35(45-33)36(26(4)38)43-22-28-10-16-31(40-6)17-11-28/h8-19,25,33-37H,1,20-23H2,2-7H3/t25-,33-,34-,35-,36-,37-/m1/s1
InChIKeyZFADGXDUJIHOFO-ZTEBFMQSSA-N
MW618.77 g/mol
LogP6.73
Rot. Bonds16

About (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one

(1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one (PubChem CID 11319531) has the molecular formula C37H46O8 and a molecular weight of 618.77 g/mol. Its IUPAC name is (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one
PubChem CID11319531
Molecular FormulaC37H46O8
Molecular Weight618.77 g/mol
Exact Mass618.32
IUPAC Name(1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one
SMILESC=C(C)C[C@H]1O[C@@H]([C@H](OCc2ccc(OC)cc2)C(C)=O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C37H46O8/c1-24(2)20-33-37(44-23-29-12-18-32(41-7)19-13-29)34(42-21-27-8-14-30(39-5)15-9-27)25(3)35(45-33)36(26(4)38)43-22-28-10-16-31(40-6)17-11-28/h8-19,25,33-37H,1,20-23H2,2-7H3/t25-,33-,34-,35-,36-,37-/m1/s1
InChIKeyZFADGXDUJIHOFO-ZTEBFMQSSA-N
XLogP6.73
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one?
The IUPAC name of (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one (CID 11319531) is (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one.
What is the SMILES notation for (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one?
The canonical SMILES for (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one is C=C(C)C[C@H]1O[C@@H]([C@H](OCc2ccc(OC)cc2)C(C)=O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one?
The InChIKey is ZFADGXDUJIHOFO-ZTEBFMQSSA-N. The full InChI is InChI=1S/C37H46O8/c1-24(2)20-33-37(44-23-29-12-18-32(41-7)19-13-29)34(42-21-27-8-14-30(39-5)15-9-27)25(3)35(45-33)36(26(4)38)43-22-28-10-16-31(40-6)17-11-28/h8-19,25,33-37H,1,20-23H2,2-7H3/t25-,33-,34-,35-,36-,37-/m1/s1.
What are the key properties of (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one?
(1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one has a molecular weight of 618.77 g/mol, XLogP of 6.73, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3R,4R,5R,6R)-4,5-bis[(4-methoxyphenyl)methoxy]-3-methyl-6-(2-methylprop-2-enyl)oxan-2-yl]-1-[(4-methoxyphenyl)methoxy]propan-2-one is sourced from PubChem (CID 11319531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).