[(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol

C25H32O5S — CID 10343431

IUPAC[(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol
SMILESCc1ccc([S@](=O)[C@H]2C[C@@H](COCc3ccccc3)CO[C@]23CC[C@H](CO)CO3)cc1
InChIInChI=1S/C25H32O5S/c1-19-7-9-23(10-8-19)31(27)24-13-22(16-28-15-20-5-3-2-4-6-20)18-30-25(24)12-11-21(14-26)17-29-25/h2-10,21-22,24,26H,11-18H2,1H3/t21-,22+,24+,25-,31+/m1/s1
InChIKeyRDWXRLIBBAVRIP-QEBZRKRVSA-N
MW444.59 g/mol
LogP3.84
Rot. Bonds7

About [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol

[(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol (PubChem CID 10343431) has the molecular formula C25H32O5S and a molecular weight of 444.59 g/mol. Its IUPAC name is [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol.

Molecular Properties

Compound Name[(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol
PubChem CID10343431
Molecular FormulaC25H32O5S
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC Name[(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol
SMILESCc1ccc([S@](=O)[C@H]2C[C@@H](COCc3ccccc3)CO[C@]23CC[C@H](CO)CO3)cc1
InChIInChI=1S/C25H32O5S/c1-19-7-9-23(10-8-19)31(27)24-13-22(16-28-15-20-5-3-2-4-6-20)18-30-25(24)12-11-21(14-26)17-29-25/h2-10,21-22,24,26H,11-18H2,1H3/t21-,22+,24+,25-,31+/m1/s1
InChIKeyRDWXRLIBBAVRIP-QEBZRKRVSA-N
XLogP3.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
4-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]oxan-2-ol
CID 67809555
[(2S,3S,4S)-2-methyl-3-phenylmethoxy-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentyl] 4-methylbenzenesulfonate
CID 24812837
(1R,3S,4R,7R,8S)-3-methoxy-8-(4-methylphenyl)sulfonyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octane
CID 44634211
(2R,4R,5R,6R)-4-(benzenesulfinylmethyl)-5-methyl-2-phenyl-6-(2-phenylethyl)-1,3-dioxane
CID 46218358
Phenyl 4,6-O-benzylidene-2,3-di-O-methyl-1-thio-alpha-D-mannopyranosyl sulfoxide
CID 57339399
Phenyl 4,6-O-benzylidene-2,3-di-O-methyl-1-thio-beta-D-glucopyranosyl sulfoxide
CID 57339400
(2R,4aR,6R,7S,8R,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71653349
2-(Hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol
CID 75046634
(4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134879036
(2R,4R,6R)-4-methyl-6-[(4-methylphenyl)sulfinylmethyl]-2-phenyl-1,3-dioxane
CID 134936921
(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane
CID 139118804

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol?
The IUPAC name of [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol (CID 10343431) is [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol.
What is the SMILES notation for [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol?
The canonical SMILES for [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol is Cc1ccc([S@](=O)[C@H]2C[C@@H](COCc3ccccc3)CO[C@]23CC[C@H](CO)CO3)cc1.
What is the InChIKey of [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol?
The InChIKey is RDWXRLIBBAVRIP-QEBZRKRVSA-N. The full InChI is InChI=1S/C25H32O5S/c1-19-7-9-23(10-8-19)31(27)24-13-22(16-28-15-20-5-3-2-4-6-20)18-30-25(24)12-11-21(14-26)17-29-25/h2-10,21-22,24,26H,11-18H2,1H3/t21-,22+,24+,25-,31+/m1/s1.
What are the key properties of [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol?
[(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol has a molecular weight of 444.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol is sourced from PubChem (CID 10343431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).