(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione

C9H12O5 — CID 143686227

IUPAC(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
SMILESCC(C)[C@@H]1O[C@@H]2C(=O)C(=O)OC2C1O
InChIInChI=1S/C9H12O5/c1-3(2)6-4(10)7-8(13-6)5(11)9(12)14-7/h3-4,6-8,10H,1-2H3/t4?,6-,7?,8+/m0/s1
InChIKeyCFWMLDIMXYYILB-UANZIBEISA-N
MW200.19 g/mol
LogP-0.73
Rot. Bonds1

About (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione

(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione (PubChem CID 143686227) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione.

Molecular Properties

Compound Name(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
PubChem CID143686227
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
SMILESCC(C)[C@@H]1O[C@@H]2C(=O)C(=O)OC2C1O
InChIInChI=1S/C9H12O5/c1-3(2)6-4(10)7-8(13-6)5(11)9(12)14-7/h3-4,6-8,10H,1-2H3/t4?,6-,7?,8+/m0/s1
InChIKeyCFWMLDIMXYYILB-UANZIBEISA-N
XLogP-0.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,3aR,6S,6aS)-3,6-dihydroxy-2-propan-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 59762552
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801
(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one
CID 174103108
(4aR,6S)-2-hydroxy-2-oxo-6-propan-2-yl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 154987852
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile
CID 143686303
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(2R,3S,4S,5S)-4-fluoro-2,5-di(propan-2-yl)oxolan-3-ol
CID 164775784
4,5-dihydroxy-6-methyloxane-2,3-dione
CID 123619824
(2S,3S)-4-amino-6-methyl-2-propan-2-yloxan-3-ol
CID 89225706
3-methoxy-6-propan-2-yloxane-2,4,5-triol
CID 170198927
4-hydroxy-5-(1-hydroxypropyl)oxolane-2,3-dione
CID 91235540

Frequently Asked Questions

What is the IUPAC name of (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione?
The IUPAC name of (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione (CID 143686227) is (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione.
What is the SMILES notation for (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione?
The canonical SMILES for (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione is CC(C)[C@@H]1O[C@@H]2C(=O)C(=O)OC2C1O.
What is the InChIKey of (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione?
The InChIKey is CFWMLDIMXYYILB-UANZIBEISA-N. The full InChI is InChI=1S/C9H12O5/c1-3(2)6-4(10)7-8(13-6)5(11)9(12)14-7/h3-4,6-8,10H,1-2H3/t4?,6-,7?,8+/m0/s1.
What are the key properties of (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione?
(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione has a molecular weight of 200.19 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione is sourced from PubChem (CID 143686227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).