(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

C9H14O5 — CID 59762552

IUPAC(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
SMILESCC(C)[C@@H]1O[C@@H]2[C@H](OC(=O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C9H14O5/c1-3(2)6-4(10)7-8(13-6)5(11)9(12)14-7/h3-8,10-11H,1-2H3/t4-,5+,6+,7-,8+/m1/s1
InChIKeyIHVLAHPPSVHFNF-HNEXDWKRSA-N
MW202.21 g/mol
LogP-0.94
Rot. Bonds1

About (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

(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 (PubChem CID 59762552) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59762552
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(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
SMILESCC(C)[C@@H]1O[C@@H]2[C@H](OC(=O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C9H14O5/c1-3(2)6-4(10)7-8(13-6)5(11)9(12)14-7/h3-8,10-11H,1-2H3/t4-,5+,6+,7-,8+/m1/s1
InChIKeyIHVLAHPPSVHFNF-HNEXDWKRSA-N
XLogP-0.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3R,6S,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 71317103
(2S,3R,3aS,6aS)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 123134521
(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
CID 143686227
(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 89406295
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-one
CID 174103108
5-hydroxy-3-methyl-6-propan-2-yl-1,4-dioxan-2-one
CID 135159867
(1R,2S,6S,8S,9R)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 42578994
(9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 45039605
(1R,2R,6R,8S,9S)-9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11229657
(5S)-3,4,5,6-tetrahydroxyoxan-2-one
CID 135075644
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1O[C@@H]2[C@H](OC(=O)[C@H]2O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is IHVLAHPPSVHFNF-HNEXDWKRSA-N. The full InChI is InChI=1S/C9H14O5/c1-3(2)6-4(10)7-8(13-6)5(11)9(12)14-7/h3-8,10-11H,1-2H3/t4-,5+,6+,7-,8+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 202.21 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59762552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).