(3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one

C18H24O5S — CID 11024592

IUPAC(3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)[C@@H](O)C[C@@H]1CC[C@@H](C)C(=O)O1
InChIInChI=1S/C18H24O5S/c1-13(10-11-24(21,22)16-6-4-3-5-7-16)17(19)12-15-9-8-14(2)18(20)23-15/h3-7,10,14-15,17,19H,8-9,11-12H2,1-2H3/b13-10+/t14-,15+,17+/m1/s1
InChIKeyRHEFVFJMKJFECB-QPNSCCQMSA-N
MW352.45 g/mol
LogP2.50
Rot. Bonds6

About (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one

(3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one (PubChem CID 11024592) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one.

Molecular Properties

Compound Name(3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one
PubChem CID11024592
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name(3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)[C@@H](O)C[C@@H]1CC[C@@H](C)C(=O)O1
InChIInChI=1S/C18H24O5S/c1-13(10-11-24(21,22)16-6-4-3-5-7-16)17(19)12-15-9-8-14(2)18(20)23-15/h3-7,10,14-15,17,19H,8-9,11-12H2,1-2H3/b13-10+/t14-,15+,17+/m1/s1
InChIKeyRHEFVFJMKJFECB-QPNSCCQMSA-N
XLogP2.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one?
The IUPAC name of (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one (CID 11024592) is (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one.
What is the SMILES notation for (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one?
The canonical SMILES for (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one is C/C(=C\CS(=O)(=O)c1ccccc1)[C@@H](O)C[C@@H]1CC[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one?
The InChIKey is RHEFVFJMKJFECB-QPNSCCQMSA-N. The full InChI is InChI=1S/C18H24O5S/c1-13(10-11-24(21,22)16-6-4-3-5-7-16)17(19)12-15-9-8-14(2)18(20)23-15/h3-7,10,14-15,17,19H,8-9,11-12H2,1-2H3/b13-10+/t14-,15+,17+/m1/s1.
What are the key properties of (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one?
(3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one has a molecular weight of 352.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(E,2S)-5-(benzenesulfonyl)-2-hydroxy-3-methylpent-3-enyl]-3-methyloxan-2-one is sourced from PubChem (CID 11024592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).