1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione

C23H34O8S — CID 90932335

IUPAC1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
SMILESCCCCCCCO[C@H]1O[C@H](C(=O)C(=O)S(O)(O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H34O8S/c1-5-6-7-8-9-14-28-22-20-19(30-23(3,4)31-20)18(29-22)17(24)21(25)32(26,27)16-12-10-15(2)11-13-16/h10-13,18-20,22,26-27H,5-9,14H2,1-4H3/t18-,19+,20+,22+/m1/s1
InChIKeyOGVWKJBTOOAOQX-AQCRLBJHSA-N
MW470.58 g/mol
LogP4.43
Rot. Bonds10

About 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione

1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione (PubChem CID 90932335) has the molecular formula C23H34O8S and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
PubChem CID90932335
Molecular FormulaC23H34O8S
Molecular Weight470.58 g/mol
Exact Mass470.20
IUPAC Name1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione
SMILESCCCCCCCO[C@H]1O[C@H](C(=O)C(=O)S(O)(O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H34O8S/c1-5-6-7-8-9-14-28-22-20-19(30-23(3,4)31-20)18(29-22)17(24)21(25)32(26,27)16-12-10-15(2)11-13-16/h10-13,18-20,22,26-27H,5-9,14H2,1-4H3/t18-,19+,20+,22+/m1/s1
InChIKeyOGVWKJBTOOAOQX-AQCRLBJHSA-N
XLogP4.43
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
2-Benzylsulfinyl-1-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethanone
CID 339833
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56628744
1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56633095
1-[(3aS,4S,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 56635733
1-[(4S,4aR,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]ethane-1,2-dione
CID 57313007
[2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 88100834
[(3aR,5S,6R,6aR)-5-acetyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 88101105
(3aS,6R,6aR)-6-methoxy-2,2-dimethyl-4'-(phenylsulfanylmethyl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 155409101
(3aR,4S)-6-methoxy-2,2-dimethyl-4'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935211

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
The IUPAC name of 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione (CID 90932335) is 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
The canonical SMILES for 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione is CCCCCCCO[C@H]1O[C@H](C(=O)C(=O)S(O)(O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
The InChIKey is OGVWKJBTOOAOQX-AQCRLBJHSA-N. The full InChI is InChI=1S/C23H34O8S/c1-5-6-7-8-9-14-28-22-20-19(30-23(3,4)31-20)18(29-22)17(24)21(25)32(26,27)16-12-10-15(2)11-13-16/h10-13,18-20,22,26-27H,5-9,14H2,1-4H3/t18-,19+,20+,22+/m1/s1.
What are the key properties of 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione?
1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione has a molecular weight of 470.58 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6S,6aR)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]ethane-1,2-dione is sourced from PubChem (CID 90932335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).