(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine

C29H32O5 — CID 102415995

IUPAC(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine
SMILESCOC[C@H]1OC=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O5/c1-30-22-27-29(34-21-25-15-9-4-10-16-25)28(33-20-24-13-7-3-8-14-24)26(17-18-31-27)32-19-23-11-5-2-6-12-23/h2-18,26-29H,19-22H2,1H3/t26-,27+,28+,29+/m0/s1
InChIKeyGHHMAQZGKWBBQX-AMSOURPBSA-N
MW460.57 g/mol
LogP5.30
Rot. Bonds11

About (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine

(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine (PubChem CID 102415995) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine
PubChem CID102415995
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine
SMILESCOC[C@H]1OC=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O5/c1-30-22-27-29(34-21-25-15-9-4-10-16-25)28(33-20-24-13-7-3-8-14-24)26(17-18-31-27)32-19-23-11-5-2-6-12-23/h2-18,26-29H,19-22H2,1H3/t26-,27+,28+,29+/m0/s1
InChIKeyGHHMAQZGKWBBQX-AMSOURPBSA-N
XLogP5.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine with MolForge

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Related Compounds

(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741
[(2R,3R,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methanol
CID 11186428
[(2R,3R,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy-tri(propan-2-yl)silane
CID 10885348
(2R,3S,4S)-2-methoxy-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran
CID 101413374
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
CID 14605865
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
(2S,3R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 10780268
(2R,3S,4S,5R,6R)-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3R,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxane
CID 10605684
[3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methanol;methane;[6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 161169848
3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-carbaldehyde
CID 167068650
[(2R,3S,4R)-4-[(4-bromophenyl)methoxy]-3-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methoxy-tri(propan-2-yl)silane
CID 101161369
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3S,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxan-2-yl]methanol
CID 102122335

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine?
The IUPAC name of (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine (CID 102415995) is (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine.
What is the SMILES notation for (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine?
The canonical SMILES for (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine is COC[C@H]1OC=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine?
The InChIKey is GHHMAQZGKWBBQX-AMSOURPBSA-N. The full InChI is InChI=1S/C29H32O5/c1-30-22-27-29(34-21-25-15-9-4-10-16-25)28(33-20-24-13-7-3-8-14-24)26(17-18-31-27)32-19-23-11-5-2-6-12-23/h2-18,26-29H,19-22H2,1H3/t26-,27+,28+,29+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine?
(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine has a molecular weight of 460.57 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine is sourced from PubChem (CID 102415995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).