(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

C12H18O8S2 — CID 87236587

IUPAC(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@]2(O)SS[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C12H18O8S2/c13-5-1-17-9-7(5)19-3-11(9,15)21-22-12(16)4-20-8-6(14)2-18-10(8)12/h5-10,13-16H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+/m1/s1
InChIKeyJGRHTSOMIHKWGC-FMHBTRDDSA-N
MW354.40 g/mol
LogP-1.94
Rot. Bonds3

About (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (PubChem CID 87236587) has the molecular formula C12H18O8S2 and a molecular weight of 354.40 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
PubChem CID87236587
Molecular FormulaC12H18O8S2
Molecular Weight354.40 g/mol
Exact Mass354.04
IUPAC Name(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@]2(O)SS[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C12H18O8S2/c13-5-1-17-9-7(5)19-3-11(9,15)21-22-12(16)4-20-8-6(14)2-18-10(8)12/h5-10,13-16H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+/m1/s1
InChIKeyJGRHTSOMIHKWGC-FMHBTRDDSA-N
XLogP-1.94
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol with MolForge

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Related Compounds

(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
CID 174923244
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;bis[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]oxy]-oxoazanium
CID 69339539
(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 146356592
[(3S,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-trimethylazanium nitrate
CID 174690722
(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 129010301
(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 145221120
(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 175288153
1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
CID 22822558
[4-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
CID 174720958
[1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexyl] nitrate
CID 175300057
2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]terephthalic acid
CID 174610946
(3S)-spiro[2,3,3a,4,6,7a-hexahydrofuro[3,2-c]pyran-7,1'-cyclopropane]-3-ol
CID 149320064

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The IUPAC name of (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (CID 87236587) is (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The canonical SMILES for (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@]2(O)SS[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The InChIKey is JGRHTSOMIHKWGC-FMHBTRDDSA-N. The full InChI is InChI=1S/C12H18O8S2/c13-5-1-17-9-7(5)19-3-11(9,15)21-22-12(16)4-20-8-6(14)2-18-10(8)12/h5-10,13-16H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
(3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol has a molecular weight of 354.40 g/mol, XLogP of -1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-[[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]disulfanyl]-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is sourced from PubChem (CID 87236587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).