(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

C8H12O5 — CID 11030561

IUPAC(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2O[C@H](C=O)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H12O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h3-7,10H,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyRSHCFFAQYBYYGI-XZBKPIIZSA-N
MW188.18 g/mol
LogP-0.58
Rot. Bonds1

About (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 11030561) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID11030561
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2O[C@H](C=O)[C@H](O)[C@H]2O1
InChIInChI=1S/C8H12O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h3-7,10H,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyRSHCFFAQYBYYGI-XZBKPIIZSA-N
XLogP-0.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde (CID 11030561) is (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is CC1(C)O[C@H]2O[C@H](C=O)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is RSHCFFAQYBYYGI-XZBKPIIZSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h3-7,10H,1-2H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 188.18 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 11030561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).