(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol

C20H30O6S — CID 134879138

IUPAC(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
SMILESCOCO[C@@H]([C@H](O)[C@H]1COC2(CCCCC2)O1)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C20H30O6S/c1-23-14-24-19(16(21)13-27-15-8-4-2-5-9-15)18(22)17-12-25-20(26-17)10-6-3-7-11-20/h2,4-5,8-9,16-19,21-22H,3,6-7,10-14H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyPHRCVLPCMXUDPQ-WJFTUGDTSA-N
MW398.52 g/mol
LogP2.57
Rot. Bonds9

About (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol

(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol (PubChem CID 134879138) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
PubChem CID134879138
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Name(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
SMILESCOCO[C@@H]([C@H](O)[C@H]1COC2(CCCCC2)O1)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C20H30O6S/c1-23-14-24-19(16(21)13-27-15-8-4-2-5-9-15)18(22)17-12-25-20(26-17)10-6-3-7-11-20/h2,4-5,8-9,16-19,21-22H,3,6-7,10-14H2,1H3/t16-,17+,18+,19+/m0/s1
InChIKeyPHRCVLPCMXUDPQ-WJFTUGDTSA-N
XLogP2.57
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
(3R,4S,5S)-5-[(4-fluorophenyl)sulfanylmethyl]oxolane-2,3,4-triol
CID 46875261
(3R,4S,5S)-5-[(4-iodophenyl)sulfanylmethyl]oxolane-2,3,4-triol
CID 46875291
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
CID 138966336
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol?
The IUPAC name of (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol (CID 134879138) is (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol.
What is the SMILES notation for (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol?
The canonical SMILES for (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol is COCO[C@@H]([C@H](O)[C@H]1COC2(CCCCC2)O1)[C@@H](O)CSc1ccccc1.
What is the InChIKey of (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol?
The InChIKey is PHRCVLPCMXUDPQ-WJFTUGDTSA-N. The full InChI is InChI=1S/C20H30O6S/c1-23-14-24-19(16(21)13-27-15-8-4-2-5-9-15)18(22)17-12-25-20(26-17)10-6-3-7-11-20/h2,4-5,8-9,16-19,21-22H,3,6-7,10-14H2,1H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol?
(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol has a molecular weight of 398.52 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol is sourced from PubChem (CID 134879138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).