(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one

C30H37NO5S — CID 11504613

IUPAC(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one
SMILESC=CCC[C@@H](O)[C@H](O[C@@H](COCc1ccccc1)CC(=C)C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H37NO5S/c1-4-5-16-27(32)28(36-26(17-22(2)3)21-34-19-24-14-10-7-11-15-24)29(33)31-25(20-35-30(31)37)18-23-12-8-6-9-13-23/h4,6-15,25-28,32H,1-2,5,16-21H2,3H3/t25-,26+,27+,28-/m0/s1
InChIKeyXGCKYSKJRZEFEN-HFLBTKGNSA-N
MW523.70 g/mol
LogP5.01
Rot. Bonds15

About (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one (PubChem CID 11504613) has the molecular formula C30H37NO5S and a molecular weight of 523.70 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one
PubChem CID11504613
Molecular FormulaC30H37NO5S
Molecular Weight523.70 g/mol
Exact Mass523.24
IUPAC Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one
SMILESC=CCC[C@@H](O)[C@H](O[C@@H](COCc1ccccc1)CC(=C)C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C30H37NO5S/c1-4-5-16-27(32)28(36-26(17-22(2)3)21-34-19-24-14-10-7-11-15-24)29(33)31-25(20-35-30(31)37)18-23-12-8-6-9-13-23/h4,6-15,25-28,32H,1-2,5,16-21H2,3H3/t25-,26+,27+,28-/m0/s1
InChIKeyXGCKYSKJRZEFEN-HFLBTKGNSA-N
XLogP5.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methyl-2-prop-2-enoxypentan-1-one
CID 101235876
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 122227480
(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one
CID 59910073
(2S,3S)-1-(4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-3-hydroxy-2-prop-2-enylpent-4-en-1-one
CID 18393864
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-phenylmethoxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 11222755
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 166513975
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(4R)-4-benzyl-3-[(2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyl-2-phenylmethoxyoct-7-enoyl]-1,3-oxazolidin-2-one
CID 11365094

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one?
The IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one (CID 11504613) is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one.
What is the SMILES notation for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one?
The canonical SMILES for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one is C=CCC[C@@H](O)[C@H](O[C@@H](COCc1ccccc1)CC(=C)C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one?
The InChIKey is XGCKYSKJRZEFEN-HFLBTKGNSA-N. The full InChI is InChI=1S/C30H37NO5S/c1-4-5-16-27(32)28(36-26(17-22(2)3)21-34-19-24-14-10-7-11-15-24)29(33)31-25(20-35-30(31)37)18-23-12-8-6-9-13-23/h4,6-15,25-28,32H,1-2,5,16-21H2,3H3/t25-,26+,27+,28-/m0/s1.
What are the key properties of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one?
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one has a molecular weight of 523.70 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one is sourced from PubChem (CID 11504613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).