(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol

C22H28O5 — CID 58510392

IUPAC(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol
SMILESCO[C@H]1OC[C@@H](O)[C@@H](C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H28O5/c1-16-19(23)15-27-22(24-2)21(26-14-18-11-7-4-8-12-18)20(16)25-13-17-9-5-3-6-10-17/h3-12,16,19-23H,13-15H2,1-2H3/t16-,19-,20+,21+,22+/m1/s1
InChIKeyMWJSIUAMRFWTOR-PJYFRALDSA-N
MW372.46 g/mol
LogP3.16
Rot. Bonds7

About (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol

(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol (PubChem CID 58510392) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol.

Molecular Properties

Compound Name(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol
PubChem CID58510392
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol
SMILESCO[C@H]1OC[C@@H](O)[C@@H](C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H28O5/c1-16-19(23)15-27-22(24-2)21(26-14-18-11-7-4-8-12-18)20(16)25-13-17-9-5-3-6-10-17/h3-12,16,19-23H,13-15H2,1-2H3/t16-,19-,20+,21+,22+/m1/s1
InChIKeyMWJSIUAMRFWTOR-PJYFRALDSA-N
XLogP3.16
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-2-methoxy-5,6-dimethyl-3,4-bis(phenylmethoxy)oxepane
CID 58510389
(3S,3aR,5S,6S,6aS)-5-methoxy-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 25179057
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
(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
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2S,3R,4S,5R,6S)-6-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 14525549
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol?
The IUPAC name of (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol (CID 58510392) is (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol.
What is the SMILES notation for (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol?
The canonical SMILES for (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol is CO[C@H]1OC[C@@H](O)[C@@H](C)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol?
The InChIKey is MWJSIUAMRFWTOR-PJYFRALDSA-N. The full InChI is InChI=1S/C22H28O5/c1-16-19(23)15-27-22(24-2)21(26-14-18-11-7-4-8-12-18)20(16)25-13-17-9-5-3-6-10-17/h3-12,16,19-23H,13-15H2,1-2H3/t16-,19-,20+,21+,22+/m1/s1.
What are the key properties of (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol?
(3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol has a molecular weight of 372.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S,7S)-7-methoxy-4-methyl-5,6-bis(phenylmethoxy)oxepan-3-ol is sourced from PubChem (CID 58510392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).