(2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde

C35H44O7 — CID 11757880

IUPAC(2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde
SMILESCCCCCCCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H](C=O)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C35H44O7/c1-3-4-5-6-13-22-38-33-32(39-25-29-18-20-30(37-2)21-19-29)31(23-36)42-35(41-26-28-16-11-8-12-17-28)34(33)40-24-27-14-9-7-10-15-27/h7-12,14-21,23,31-35H,3-6,13,22,24-26H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyBMBDBCLALLKEQG-KJQSSVQNSA-N
MW576.73 g/mol
LogP6.66
Rot. Bonds18

About (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde

(2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde (PubChem CID 11757880) has the molecular formula C35H44O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde
PubChem CID11757880
Molecular FormulaC35H44O7
Molecular Weight576.73 g/mol
Exact Mass576.31
IUPAC Name(2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde
SMILESCCCCCCCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H](C=O)[C@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C35H44O7/c1-3-4-5-6-13-22-38-33-32(39-25-29-18-20-30(37-2)21-19-29)31(23-36)42-35(41-26-28-16-11-8-12-17-28)34(33)40-24-27-14-9-7-10-15-27/h7-12,14-21,23,31-35H,3-6,13,22,24-26H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyBMBDBCLALLKEQG-KJQSSVQNSA-N
XLogP6.66
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde?
The IUPAC name of (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde (CID 11757880) is (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde?
The canonical SMILES for (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde is CCCCCCCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)O[C@H](C=O)[C@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde?
The InChIKey is BMBDBCLALLKEQG-KJQSSVQNSA-N. The full InChI is InChI=1S/C35H44O7/c1-3-4-5-6-13-22-38-33-32(39-25-29-18-20-30(37-2)21-19-29)31(23-36)42-35(41-26-28-16-11-8-12-17-28)34(33)40-24-27-14-9-7-10-15-27/h7-12,14-21,23,31-35H,3-6,13,22,24-26H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde?
(2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde has a molecular weight of 576.73 g/mol, XLogP of 6.66, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-4-heptoxy-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)oxane-2-carbaldehyde is sourced from PubChem (CID 11757880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).