(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane

C19H28O4S — CID 134886620

IUPAC(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
SMILESC[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O4S/c1-15-10-12-19(11-6-7-13-22-19)23-18(15)16(2)14-24(20,21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18?,19+/m1/s1
InChIKeyLUGOKDQIFQWAKA-BAAURWIGSA-N
MW352.50 g/mol
LogP3.81
Rot. Bonds4

About (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane

(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane (PubChem CID 134886620) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
PubChem CID134886620
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
SMILESC[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28O4S/c1-15-10-12-19(11-6-7-13-22-19)23-18(15)16(2)14-24(20,21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18?,19+/m1/s1
InChIKeyLUGOKDQIFQWAKA-BAAURWIGSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
2-Methyl-3-((4-methylphenyl)sulfinyl)-1,7-dioxaspiro[5.5]undec-2-ene
CID 386664
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
(4S,6S)-2-(benzenesulfonyl)-4,6-dimethyloxane
CID 10753455
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane (CID 134886620) is (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane is C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
The InChIKey is LUGOKDQIFQWAKA-BAAURWIGSA-N. The full InChI is InChI=1S/C19H28O4S/c1-15-10-12-19(11-6-7-13-22-19)23-18(15)16(2)14-24(20,21)17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18?,19+/m1/s1.
What are the key properties of (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane?
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane has a molecular weight of 352.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 134886620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).