(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one

C16H18O3S — CID 11572857

IUPAC(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
SMILESC[C@H]1C=C[C@H]2[C@H](CSc3ccccc3)OC(=O)[C@@]2(O)C1
InChIInChI=1S/C16H18O3S/c1-11-7-8-13-14(19-15(17)16(13,18)9-11)10-20-12-5-3-2-4-6-12/h2-8,11,13-14,18H,9-10H2,1H3/t11-,13-,14-,16+/m0/s1
InChIKeyLEYPZWBKKIBSOI-ATVPRXPUSA-N
MW290.38 g/mol
LogP2.65
Rot. Bonds3

About (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one

(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 11572857) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID11572857
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
SMILESC[C@H]1C=C[C@H]2[C@H](CSc3ccccc3)OC(=O)[C@@]2(O)C1
InChIInChI=1S/C16H18O3S/c1-11-7-8-13-14(19-15(17)16(13,18)9-11)10-20-12-5-3-2-4-6-12/h2-8,11,13-14,18H,9-10H2,1H3/t11-,13-,14-,16+/m0/s1
InChIKeyLEYPZWBKKIBSOI-ATVPRXPUSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318
methyl (1R,2R,5R)-1-hydroxy-5-methyl-2-(phenylsulfanylmethyl)cyclohex-3-ene-1-carboxylate
CID 134832311
(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 139091578
(4S,5S)-4-(hydroxymethyl)-5-pentyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 11781812
(3S,4S,5R)-3-(2,2-dimethylpropyl)-5-methyl-4-(phenylsulfanylmethyl)oxolan-2-one
CID 101993336
[2-(Hydroxymethyl)-3,5-dimethyl-6-phenylsulfanyloxan-4-yl] 4-hydroxypentanoate
CID 20677812
methyl (4R,5R)-6-[(1R,2R)-1-acetyloxy-2-hydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 130186840
methyl (2R,4R,5R)-6-[(1R,2R)-1,2-dihydroxybutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157239157
methyl (2R,4R,5R)-6-[(1R,2R)-1-hydroxy-2-methylbutyl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 157266373
(3R,4R,5S)-4-hydroxy-4,5-dimethyl-3-phenylsulfanyloxolan-2-one
CID 17753497
(3S,4S,5S)-4-hydroxy-4,5-dimethyl-3-phenylsulfanyloxolan-2-one
CID 17753498
(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one
CID 23253915

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one (CID 11572857) is (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one is C[C@H]1C=C[C@H]2[C@H](CSc3ccccc3)OC(=O)[C@@]2(O)C1.
What is the InChIKey of (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is LEYPZWBKKIBSOI-ATVPRXPUSA-N. The full InChI is InChI=1S/C16H18O3S/c1-11-7-8-13-14(19-15(17)16(13,18)9-11)10-20-12-5-3-2-4-6-12/h2-8,11,13-14,18H,9-10H2,1H3/t11-,13-,14-,16+/m0/s1.
What are the key properties of (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one?
(3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 290.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,7aR)-7a-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 11572857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).