(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione

C17H24O12 — CID 101307855

IUPAC(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione
SMILESC[C@@H]1C(=O)O[C@@]2(C(=O)O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CO[C@@]32O)[C@H]1C
InChIInChI=1S/C17H24O12/c1-5-6(2)16(29-13(5)22)15(23)28-12-8(4-25-17(12,16)24)27-14-11(21)10(20)9(19)7(3-18)26-14/h5-12,14,18-21,24H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-,11+,12+,14-,16+,17-/m0/s1
InChIKeySWEUUIPGSUQSBW-FGONLMAYSA-N
MW420.37 g/mol
LogP-3.62
Rot. Bonds3

About (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione

(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione (PubChem CID 101307855) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione
PubChem CID101307855
Molecular FormulaC17H24O12
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione
SMILESC[C@@H]1C(=O)O[C@@]2(C(=O)O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CO[C@@]32O)[C@H]1C
InChIInChI=1S/C17H24O12/c1-5-6(2)16(29-13(5)22)15(23)28-12-8(4-25-17(12,16)24)27-14-11(21)10(20)9(19)7(3-18)26-14/h5-12,14,18-21,24H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-,11+,12+,14-,16+,17-/m0/s1
InChIKeySWEUUIPGSUQSBW-FGONLMAYSA-N
XLogP-3.62
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 5-3.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione with MolForge

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Related Compounds

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Syringolide 2
CID 10957551
Syringolide 1
CID 11747697
4,7-Dihydroxy-7-pentyl-2,6,10-trioxatricyclo[6.3.0.01,5]undecan-9-one
CID 73083948
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
(1R,4S,6S,7R,11R)-6-methyl-1-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 163104345
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
(2S,3aR,6aR)-2-cyclohexyl-3a-hydroxy-2,3,4,6a-tetrahydrofuro[2,3-b]furan-5-one
CID 10727935
1-[(2S,3R,4S,5R)-5-acetyl-3,4,5-trihydroxy-3,4-bis(2-methylpropyl)-6-octoxyoxan-2-yl]-2-hydroxypropan-1-one
CID 90960429
(3R)-3-[(3aR,5S,6S,6aR)-6-acetyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-3,5-dihydroxyhexane-2,4-dione
CID 91243616

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione?
The IUPAC name of (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione (CID 101307855) is (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione.
What is the SMILES notation for (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione?
The canonical SMILES for (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione is C[C@@H]1C(=O)O[C@@]2(C(=O)O[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CO[C@@]32O)[C@H]1C.
What is the InChIKey of (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione?
The InChIKey is SWEUUIPGSUQSBW-FGONLMAYSA-N. The full InChI is InChI=1S/C17H24O12/c1-5-6(2)16(29-13(5)22)15(23)28-12-8(4-25-17(12,16)24)27-14-11(21)10(20)9(19)7(3-18)26-14/h5-12,14,18-21,24H,3-4H2,1-2H3/t5-,6-,7+,8-,9+,10-,11+,12+,14-,16+,17-/m0/s1.
What are the key properties of (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione?
(3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione has a molecular weight of 420.37 g/mol, XLogP of -3.62, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,3aR,4'S,6S,6aS)-6a-hydroxy-3',4'-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,5'-oxolane]-2',5-dione is sourced from PubChem (CID 101307855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).