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

C15H18O5S — CID 10979820

IUPAC(4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one
SMILESCC1C[C@H](S(=O)(=O)c2ccccc2)[C@]2(OCCCC2=O)O1
InChIInChI=1S/C15H18O5S/c1-11-10-14(15(20-11)13(16)8-5-9-19-15)21(17,18)12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t11?,14-,15+/m0/s1
InChIKeyALQALZSVTAAXMI-YUIIUQSRSA-N
MW310.37 g/mol
LogP1.71
Rot. Bonds2

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

(4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one (PubChem CID 10979820) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one
PubChem CID10979820
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name(4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one
SMILESCC1C[C@H](S(=O)(=O)c2ccccc2)[C@]2(OCCCC2=O)O1
InChIInChI=1S/C15H18O5S/c1-11-10-14(15(20-11)13(16)8-5-9-19-15)21(17,18)12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t11?,14-,15+/m0/s1
InChIKeyALQALZSVTAAXMI-YUIIUQSRSA-N
XLogP1.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(6S,16R)-3-(benzenesulfonyl)-6-methoxy-16-methyl-oxacyclohexadecane-2,5-dione
CID 56673954
(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
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
4-(Phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 101697525
(2S,4S,5S)-4-(benzenesulfinyl)-2-methyl-1,10-dioxaspiro[4.5]decane
CID 135049708
2,7-Dimethyl-4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 139054544
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
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
CID 168908395
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate
CID 10907648

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one?
The IUPAC name of (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one (CID 10979820) is (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one.
What is the SMILES notation for (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one?
The canonical SMILES for (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one is CC1C[C@H](S(=O)(=O)c2ccccc2)[C@]2(OCCCC2=O)O1.
What is the InChIKey of (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one?
The InChIKey is ALQALZSVTAAXMI-YUIIUQSRSA-N. The full InChI is InChI=1S/C15H18O5S/c1-11-10-14(15(20-11)13(16)8-5-9-19-15)21(17,18)12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3/t11?,14-,15+/m0/s1.
What are the key properties of (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one?
(4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one has a molecular weight of 310.37 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(benzenesulfonyl)-2-methyl-1,10-dioxaspiro[4.5]decan-6-one is sourced from PubChem (CID 10979820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).