(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

C31H29NO5S — CID 101452876

IUPAC(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@H](Sc3ccccc3)[C@@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C31H29NO5S/c33-28-26(20-35-19-21-10-3-1-4-11-21)36-30(38-24-15-5-2-6-16-24)27-29(28)37-31(34)32(27)18-23-14-9-13-22-12-7-8-17-25(22)23/h1-17,26-30,33H,18-20H2/t26-,27-,28-,29-,30-/m1/s1
InChIKeyBNCRJLUHJFUHBT-XZTOTZIXSA-N
MW527.64 g/mol
LogP5.62
Rot. Bonds8

About (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 101452876) has the molecular formula C31H29NO5S and a molecular weight of 527.64 g/mol. Its IUPAC name is (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
PubChem CID101452876
Molecular FormulaC31H29NO5S
Molecular Weight527.64 g/mol
Exact Mass527.18
IUPAC Name(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@H](Sc3ccccc3)[C@@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C31H29NO5S/c33-28-26(20-35-19-21-10-3-1-4-11-21)36-30(38-24-15-5-2-6-16-24)27-29(28)37-31(34)32(27)18-23-14-9-13-22-12-7-8-17-25(22)23/h1-17,26-30,33H,18-20H2/t26-,27-,28-,29-,30-/m1/s1
InChIKeyBNCRJLUHJFUHBT-XZTOTZIXSA-N
XLogP5.62
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aR,4S,6R,7S,7aR)-7-hydroxy-3-[(2-nitrophenyl)methyl]-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101452871
3-benzyl-7-hydroxy-4-methoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 72672453
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(naphthalen-2-ylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
CID 11364723
4,5,6,7-tetrachloro-2-[5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
CID 170453429
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2S,3R,4S,5S,6R)-2-phenylsulfanyl-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 132967079
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (CID 101452876) is (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is O=C1O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@H](Sc3ccccc3)[C@@H]2N1Cc1cccc2ccccc12.
What is the InChIKey of (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is BNCRJLUHJFUHBT-XZTOTZIXSA-N. The full InChI is InChI=1S/C31H29NO5S/c33-28-26(20-35-19-21-10-3-1-4-11-21)36-30(38-24-15-5-2-6-16-24)27-29(28)37-31(34)32(27)18-23-14-9-13-22-12-7-8-17-25(22)23/h1-17,26-30,33H,18-20H2/t26-,27-,28-,29-,30-/m1/s1.
What are the key properties of (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
(3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 527.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7S,7aR)-7-hydroxy-3-(naphthalen-1-ylmethyl)-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 101452876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).