(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde

C30H34O6 — CID 126723502

IUPAC(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde
SMILESCO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(C=O)CC1OCc1ccccc1
InChIInChI=1S/C30H34O6/c1-32-30-27(34-20-24-13-7-3-8-14-24)17-26(18-31)29(35-21-25-15-9-4-10-16-25)28(36-30)22-33-19-23-11-5-2-6-12-23/h2-16,18,26-30H,17,19-22H2,1H3/t26?,27?,28?,29-,30-/m1/s1
InChIKeyBBYXPCSPGXTQIF-YQNGGHKHSA-N
MW490.60 g/mol
LogP4.95
Rot. Bonds12

About (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde

(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde (PubChem CID 126723502) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde.

Molecular Properties

Compound Name(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde
PubChem CID126723502
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde
SMILESCO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(C=O)CC1OCc1ccccc1
InChIInChI=1S/C30H34O6/c1-32-30-27(34-20-24-13-7-3-8-14-24)17-26(18-31)29(35-21-25-15-9-4-10-16-25)28(36-30)22-33-19-23-11-5-2-6-12-23/h2-16,18,26-30H,17,19-22H2,1H3/t26?,27?,28?,29-,30-/m1/s1
InChIKeyBBYXPCSPGXTQIF-YQNGGHKHSA-N
XLogP4.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 134832463
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde?
The IUPAC name of (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde (CID 126723502) is (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde.
What is the SMILES notation for (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde?
The canonical SMILES for (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde is CO[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(C=O)CC1OCc1ccccc1.
What is the InChIKey of (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde?
The InChIKey is BBYXPCSPGXTQIF-YQNGGHKHSA-N. The full InChI is InChI=1S/C30H34O6/c1-32-30-27(34-20-24-13-7-3-8-14-24)17-26(18-31)29(35-21-25-15-9-4-10-16-25)28(36-30)22-33-19-23-11-5-2-6-12-23/h2-16,18,26-30H,17,19-22H2,1H3/t26?,27?,28?,29-,30-/m1/s1.
What are the key properties of (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde?
(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde has a molecular weight of 490.60 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde is sourced from PubChem (CID 126723502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).