3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione

C33H38O7S — CID 10817032

About 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione

3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione (PubChem CID 10817032) has the molecular formula C33H38O7S and a molecular weight of 578.73 g/mol. Its IUPAC name is 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione
• PubChem CID: 10817032
• Molecular Formula: C33H38O7S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1SC(C(C)=O)C(C)=O
• InChI: InChI=1S/C33H38O7S/c1-23(34)31(24(2)35)41-32-30(39-21-27-17-11-6-12-18-27)29(38-20-26-15-9-5-10-16-26)28(40-33(32)36-3)22-37-19-25-13-7-4-8-14-25/h4-18,28-33H,19-22H2,1-3H3/t28-,29-,30+,32+,33+/m1/s1
• InChIKey: NCDCAUGWFBDSAI-ZTWUEOBVSA-N
• XLogP: 5.39
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione?

The IUPAC name of 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione (CID 10817032) is 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione.

What is the SMILES notation for 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione?

The canonical SMILES for 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1SC(C(C)=O)C(C)=O.

What is the InChIKey of 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione?

The InChIKey is NCDCAUGWFBDSAI-ZTWUEOBVSA-N. The full InChI is InChI=1S/C33H38O7S/c1-23(34)31(24(2)35)41-32-30(39-21-27-17-11-6-12-18-27)29(38-20-26-15-9-5-10-16-26)28(40-33(32)36-3)22-37-19-25-13-7-4-8-14-25/h4-18,28-33H,19-22H2,1-3H3/t28-,29-,30+,32+,33+/m1/s1.

What are the key properties of 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione?

3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione has a molecular weight of 578.73 g/mol, XLogP of 5.39, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]sulfanylpentane-2,4-dione is sourced from PubChem (CID 10817032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).