(2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane

C23H30O4 — CID 58510389

IUPAC(2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane
SMILESCO[C@H]1OC[C@@H](C)[C@@H](C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H30O4/c1-17-14-27-23(24-3)22(26-16-20-12-8-5-9-13-20)21(18(17)2)25-15-19-10-6-4-7-11-19/h4-13,17-18,21-23H,14-16H2,1-3H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyFNPGZAWXPYXYIG-JGOTUQMDSA-N
MW370.49 g/mol
LogP4.43
Rot. Bonds7

About (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane

(2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane (PubChem CID 58510389) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane
PubChem CID58510389
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane
SMILESCO[C@H]1OC[C@@H](C)[C@@H](C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H30O4/c1-17-14-27-23(24-3)22(26-16-20-12-8-5-9-13-20)21(18(17)2)25-15-19-10-6-4-7-11-19/h4-13,17-18,21-23H,14-16H2,1-3H3/t17-,18-,21+,22+,23+/m1/s1
InChIKeyFNPGZAWXPYXYIG-JGOTUQMDSA-N
XLogP4.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane with MolForge

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Related Compounds

(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol
CID 58510392
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
[(2S,3R,4S,5S)-4-methoxy-5-methyl-3-phenylmethoxyoxan-2-yl]methanol
CID 67672097
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate
CID 58510395
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S)-2-methoxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran
CID 101413374
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(3S,3aR,5S,6S,6aS)-5-methoxy-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 25179057

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane?
The IUPAC name of (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane (CID 58510389) is (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane is CO[C@H]1OC[C@@H](C)[C@@H](C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane?
The InChIKey is FNPGZAWXPYXYIG-JGOTUQMDSA-N. The full InChI is InChI=1S/C23H30O4/c1-17-14-27-23(24-3)22(26-16-20-12-8-5-9-13-20)21(18(17)2)25-15-19-10-6-4-7-11-19/h4-13,17-18,21-23H,14-16H2,1-3H3/t17-,18-,21+,22+,23+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane?
(2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane has a molecular weight of 370.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane is sourced from PubChem (CID 58510389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).