(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine

C30H34O5S — CID 10720373

IUPAC(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine
SMILESC[C@@H]1O[C@@H]2[C@H](OCc3ccccc3)[C@@H](Sc3ccccc3)O[C@H](COCc3ccccc3)[C@H]2O[C@H]1C
InChIInChI=1S/C30H34O5S/c1-21-22(2)34-28-27(33-21)26(20-31-18-23-12-6-3-7-13-23)35-30(36-25-16-10-5-11-17-25)29(28)32-19-24-14-8-4-9-15-24/h3-17,21-22,26-30H,18-20H2,1-2H3/t21-,22-,26+,27+,28-,29-,30+/m0/s1
InChIKeyJXVHXYFUOKBBCX-XLDOCZATSA-N
MW506.66 g/mol
LogP5.87
Rot. Bonds9

About (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine

(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine (PubChem CID 10720373) has the molecular formula C30H34O5S and a molecular weight of 506.66 g/mol. Its IUPAC name is (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine
PubChem CID10720373
Molecular FormulaC30H34O5S
Molecular Weight506.66 g/mol
Exact Mass506.21
IUPAC Name(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine
SMILESC[C@@H]1O[C@@H]2[C@H](OCc3ccccc3)[C@@H](Sc3ccccc3)O[C@H](COCc3ccccc3)[C@H]2O[C@H]1C
InChIInChI=1S/C30H34O5S/c1-21-22(2)34-28-27(33-21)26(20-31-18-23-12-6-3-7-13-23)35-30(36-25-16-10-5-11-17-25)29(28)32-19-24-14-8-4-9-15-24/h3-17,21-22,26-30H,18-20H2,1-2H3/t21-,22-,26+,27+,28-,29-,30+/m0/s1
InChIKeyJXVHXYFUOKBBCX-XLDOCZATSA-N
XLogP5.87
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine with MolForge

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Related Compounds

(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 163831014
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine?
The IUPAC name of (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine (CID 10720373) is (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine.
What is the SMILES notation for (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine?
The canonical SMILES for (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine is C[C@@H]1O[C@@H]2[C@H](OCc3ccccc3)[C@@H](Sc3ccccc3)O[C@H](COCc3ccccc3)[C@H]2O[C@H]1C.
What is the InChIKey of (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine?
The InChIKey is JXVHXYFUOKBBCX-XLDOCZATSA-N. The full InChI is InChI=1S/C30H34O5S/c1-21-22(2)34-28-27(33-21)26(20-31-18-23-12-6-3-7-13-23)35-30(36-25-16-10-5-11-17-25)29(28)32-19-24-14-8-4-9-15-24/h3-17,21-22,26-30H,18-20H2,1-2H3/t21-,22-,26+,27+,28-,29-,30+/m0/s1.
What are the key properties of (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine?
(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine has a molecular weight of 506.66 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine is sourced from PubChem (CID 10720373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).