(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one

C11H20O3 — CID 131845339

IUPAC(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
SMILESCC(C)C[C@@H]1OC(=O)O[C@H]1CC(C)C
InChIInChI=1S/C11H20O3/c1-7(2)5-9-10(6-8(3)4)14-11(12)13-9/h7-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyOKJTXWXBYZXLHY-UWVGGRQHSA-N
MW200.28 g/mol
LogP2.98
Rot. Bonds4

About (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one

(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one (PubChem CID 131845339) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
PubChem CID131845339
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
SMILESCC(C)C[C@@H]1OC(=O)O[C@H]1CC(C)C
InChIInChI=1S/C11H20O3/c1-7(2)5-9-10(6-8(3)4)14-11(12)13-9/h7-10H,5-6H2,1-4H3/t9-,10-/m0/s1
InChIKeyOKJTXWXBYZXLHY-UWVGGRQHSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972
5-hydroxy-4-methyl-6-(2-methylpropyl)oxan-2-one
CID 13412077
4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
CID 67427940
4,5-bis(methoxymethyl)-1,3-dioxolan-2-one
CID 18353942
(5S,6R)-5-chloro-4,4-dimethyl-6-(2-methylpropyl)oxan-2-one
CID 130763736
4-(hydroxymethyl)-5-methyl-1,3-dioxolan-2-one
CID 14039899
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-tert-butyl-2,4-dimethylpentanoate
CID 123842143
4-(1-fluoroethyl)-1,3-dioxetan-2-one
CID 175470122
2-methyl-3-(2-methylpropyl)cyclopropan-1-one
CID 89361317
4-(4-methylpentyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-2-one
CID 21387317
2-(2-methylpropyl)-1,3-dioxan-5-one
CID 59066801
4,5-bis(ethylsulfinylmethyl)-1,3-dioxolan-2-one
CID 141401518

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one?
The IUPAC name of (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one (CID 131845339) is (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one is CC(C)C[C@@H]1OC(=O)O[C@H]1CC(C)C.
What is the InChIKey of (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one?
The InChIKey is OKJTXWXBYZXLHY-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20O3/c1-7(2)5-9-10(6-8(3)4)14-11(12)13-9/h7-10H,5-6H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one?
(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 131845339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).