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)-λ4-sulfanyl]ethane-1,2-dione

C25H30O8S — CID 56633095

IUPAC1-[(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)-λ4-sulfanyl]ethane-1,2-dione
SMILESCc1ccc(S(O)(O)C(=O)C(=O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C25H30O8S/c1-16-11-13-18(14-12-16)34(28,29)23(27)19(26)20-21-22(33-25(2,3)32-21)24(31-20)30-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,20-22,24,28-29H,7,10,15H2,1-3H3/t20-,21+,22+,24+/m1/s1
InChIKeyAZIDIVILSKHNLU-VCHRRKICSA-N
MW490.57 g/mol
LogP4.09
Rot. Bonds8

About 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)-λ4-sulfanyl]ethane-1,2-dione

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)-λ4-sulfanyl]ethane-1,2-dione (PubChem CID 56633095) has the molecular formula C25H30O8S and a molecular weight of 490.57 g/mol. Its IUPAC name is 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)-λ4-sulfanyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(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)-λ4-sulfanyl]ethane-1,2-dione
PubChem CID56633095
Molecular FormulaC25H30O8S
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC Name1-[(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)-λ4-sulfanyl]ethane-1,2-dione
SMILESCc1ccc(S(O)(O)C(=O)C(=O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C25H30O8S/c1-16-11-13-18(14-12-16)34(28,29)23(27)19(26)20-21-22(33-25(2,3)32-21)24(31-20)30-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,20-22,24,28-29H,7,10,15H2,1-3H3/t20-,21+,22+,24+/m1/s1
InChIKeyAZIDIVILSKHNLU-VCHRRKICSA-N
XLogP4.09
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.09
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

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)-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
[4-[3-[(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-3-oxopropyl]phenyl]-diphenylsulfanium
CID 59378995
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)-lambda4-sulfanyl]ethane-1,2-dione
CID 90932335
[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 152749913
(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
(3aR,4S)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 164935252
(3aR,6R)-6-methoxy-2,2-dimethyl-4'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 167545527
(3aR,6R)-6-methoxy-2,2-dimethyl-3'-phenylsulfanylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-one
CID 167545528

Frequently Asked Questions

What is the IUPAC name of 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)-λ4-sulfanyl]ethane-1,2-dione?
The IUPAC name of 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)-λ4-sulfanyl]ethane-1,2-dione (CID 56633095) is 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)-λ4-sulfanyl]ethane-1,2-dione.
What is the SMILES notation for 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)-λ4-sulfanyl]ethane-1,2-dione?
The canonical SMILES for 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)-λ4-sulfanyl]ethane-1,2-dione is Cc1ccc(S(O)(O)C(=O)C(=O)[C@H]2O[C@H](OCCCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of 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)-λ4-sulfanyl]ethane-1,2-dione?
The InChIKey is AZIDIVILSKHNLU-VCHRRKICSA-N. The full InChI is InChI=1S/C25H30O8S/c1-16-11-13-18(14-12-16)34(28,29)23(27)19(26)20-21-22(33-25(2,3)32-21)24(31-20)30-15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,20-22,24,28-29H,7,10,15H2,1-3H3/t20-,21+,22+,24+/m1/s1.
What are the key properties of 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)-λ4-sulfanyl]ethane-1,2-dione?
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)-λ4-sulfanyl]ethane-1,2-dione has a molecular weight of 490.57 g/mol, XLogP of 4.09, 8 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)-2,2-dimethyl-4-(3-phenylpropoxy)-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 56633095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).