(3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

C11H18O5 — CID 170369431

IUPAC(3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCCC[C@]1(CO)O[C@@H]2OC(C)(C)OC2C1=O
InChIInChI=1S/C11H18O5/c1-4-5-11(6-12)8(13)7-9(16-11)15-10(2,3)14-7/h7,9,12H,4-6H2,1-3H3/t7?,9-,11+/m0/s1
InChIKeyYALRKNRGBIEZNN-IPEZKCKISA-N
MW230.26 g/mol
LogP0.59
Rot. Bonds3

About (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

(3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (PubChem CID 170369431) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
PubChem CID170369431
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESCCC[C@]1(CO)O[C@@H]2OC(C)(C)OC2C1=O
InChIInChI=1S/C11H18O5/c1-4-5-11(6-12)8(13)7-9(16-11)15-10(2,3)14-7/h7,9,12H,4-6H2,1-3H3/t7?,9-,11+/m0/s1
InChIKeyYALRKNRGBIEZNN-IPEZKCKISA-N
XLogP0.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The IUPAC name of (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (CID 170369431) is (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is CCC[C@]1(CO)O[C@@H]2OC(C)(C)OC2C1=O.
What is the InChIKey of (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The InChIKey is YALRKNRGBIEZNN-IPEZKCKISA-N. The full InChI is InChI=1S/C11H18O5/c1-4-5-11(6-12)8(13)7-9(16-11)15-10(2,3)14-7/h7,9,12H,4-6H2,1-3H3/t7?,9-,11+/m0/s1.
What are the key properties of (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
(3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one has a molecular weight of 230.26 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is sourced from PubChem (CID 170369431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).