(3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

C11H16O6 — CID 126634376

IUPAC(3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=C[C@@H](O)[C@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C11H16O6/c1-4-6(13)11(5-12)8(14)7-9(17-11)16-10(2,3)15-7/h4-9,13-14H,1H2,2-3H3/t6-,7-,8+,9+,11+/m1/s1
InChIKeyWRTOKBVXLMNHFO-ABCHNEDTSA-N
MW244.24 g/mol
LogP-0.66
Rot. Bonds3

About (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde

(3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (PubChem CID 126634376) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
PubChem CID126634376
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
SMILESC=C[C@@H](O)[C@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C11H16O6/c1-4-6(13)11(5-12)8(14)7-9(17-11)16-10(2,3)15-7/h4-9,13-14H,1H2,2-3H3/t6-,7-,8+,9+,11+/m1/s1
InChIKeyWRTOKBVXLMNHFO-ABCHNEDTSA-N
XLogP-0.66
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The IUPAC name of (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde (CID 126634376) is (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is C=C[C@@H](O)[C@]1(C=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
The InChIKey is WRTOKBVXLMNHFO-ABCHNEDTSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-6(13)11(5-12)8(14)7-9(17-11)16-10(2,3)15-7/h4-9,13-14H,1H2,2-3H3/t6-,7-,8+,9+,11+/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde?
(3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde has a molecular weight of 244.24 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-6-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde is sourced from PubChem (CID 126634376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).