(2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one

C16H20O5S — CID 139054544

IUPAC(2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one
SMILESC[C@H]1CCC(=O)[C@@]2(O1)O[C@@H](C)C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O5S/c1-11-8-9-14(17)16(20-11)15(10-12(2)21-16)22(18,19)13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12-,15-,16+/m0/s1
InChIKeyQTXDEIKCBOOECX-GVAFMPQTSA-N
MW324.40 g/mol
LogP2.10
Rot. Bonds2

About (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one

(2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one (PubChem CID 139054544) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one
PubChem CID139054544
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name(2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one
SMILESC[C@H]1CCC(=O)[C@@]2(O1)O[C@@H](C)C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O5S/c1-11-8-9-14(17)16(20-11)15(10-12(2)21-16)22(18,19)13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12-,15-,16+/m0/s1
InChIKeyQTXDEIKCBOOECX-GVAFMPQTSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one with MolForge

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Related Compounds

cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
2-(Benzenesulfonyl)-7-hexyloxepan-3-one
CID 11035149
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11155262
(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
4-(Phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 101697525
Methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate
CID 3596586
4-(Benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one
CID 14937423
(4S)-4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decane
CID 15062011
(4S,5S)-4-(benzenesulfonyl)-1,10-dioxaspiro[4.5]decane
CID 21603391
cis-(6S,16R)-4-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 135337894
2-[(2S,4S,5R)-3-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methoxyoxolan-2-yl]acetaldehyde
CID 167099152
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
CID 168908395

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one?
The IUPAC name of (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one (CID 139054544) is (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one.
What is the SMILES notation for (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one?
The canonical SMILES for (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one is C[C@H]1CCC(=O)[C@@]2(O1)O[C@@H](C)C[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one?
The InChIKey is QTXDEIKCBOOECX-GVAFMPQTSA-N. The full InChI is InChI=1S/C16H20O5S/c1-11-8-9-14(17)16(20-11)15(10-12(2)21-16)22(18,19)13-6-4-3-5-7-13/h3-7,11-12,15H,8-10H2,1-2H3/t11-,12-,15-,16+/m0/s1.
What are the key properties of (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one?
(2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one has a molecular weight of 324.40 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,9S)-4-(benzenesulfonyl)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-6-one is sourced from PubChem (CID 139054544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).