(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C17H20O5S — CID 134877797

IUPAC(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCO[C@H]1CCC2=CC(=O)C(S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C17H20O5S/c1-2-21-11-22-15-9-8-12-10-14(18)17(16(12)15)23(19,20)13-6-4-3-5-7-13/h3-7,10,15-17H,2,8-9,11H2,1H3/t15-,16+,17?/m0/s1
InChIKeyJOEKITQJPXANLT-RTKIROINSA-N
MW336.41 g/mol
LogP2.13
Rot. Bonds6

About (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 134877797) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID134877797
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCOCO[C@H]1CCC2=CC(=O)C(S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C17H20O5S/c1-2-21-11-22-15-9-8-12-10-14(18)17(16(12)15)23(19,20)13-6-4-3-5-7-13/h3-7,10,15-17H,2,8-9,11H2,1H3/t15-,16+,17?/m0/s1
InChIKeyJOEKITQJPXANLT-RTKIROINSA-N
XLogP2.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(6S,6aS)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134935315
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
4-(1-ethoxyethoxy)-2-methylidene-3-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentan-1-one
CID 20330571
[4-(Benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
CID 21408112
[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
CID 53958501
4-(1-Ethoxyethoxy)-2-methylidene-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
CID 54319222
[(1S,7R)-4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
CID 68121713
[(1R,7S)-4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
CID 68121716
[(1R)-4-(benzenesulfonylmethyl)-2-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] 2,2-dimethylpropanoate
CID 70585651

Frequently Asked Questions

What is the IUPAC name of (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 134877797) is (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCOCO[C@H]1CCC2=CC(=O)C(S(=O)(=O)c3ccccc3)[C@H]21.
What is the InChIKey of (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is JOEKITQJPXANLT-RTKIROINSA-N. The full InChI is InChI=1S/C17H20O5S/c1-2-21-11-22-15-9-8-12-10-14(18)17(16(12)15)23(19,20)13-6-4-3-5-7-13/h3-7,10,15-17H,2,8-9,11H2,1H3/t15-,16+,17?/m0/s1.
What are the key properties of (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 336.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 134877797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).