(5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one

C10H16O4S — CID 10879010

IUPAC(5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H]2CCC(=O)S2)O1
InChIInChI=1S/C10H16O4S/c1-10(2)13-5-6(14-10)9(12)7-3-4-8(11)15-7/h6-7,9,12H,3-5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyPHCSADUDCXVPON-ZXFLCMHBSA-N
MW232.30 g/mol
LogP0.92
Rot. Bonds2

About (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one

(5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one (PubChem CID 10879010) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one
PubChem CID10879010
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name(5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H]2CCC(=O)S2)O1
InChIInChI=1S/C10H16O4S/c1-10(2)13-5-6(14-10)9(12)7-3-4-8(11)15-7/h6-7,9,12H,3-5H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyPHCSADUDCXVPON-ZXFLCMHBSA-N
XLogP0.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]oxolan-2-one
CID 10584814
3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]oxolan-2-one
CID 10398391
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 59052003
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid
CID 123663147
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11162083
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one?
The IUPAC name of (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one (CID 10879010) is (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one.
What is the SMILES notation for (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one?
The canonical SMILES for (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one is CC1(C)OC[C@H]([C@@H](O)[C@H]2CCC(=O)S2)O1.
What is the InChIKey of (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one?
The InChIKey is PHCSADUDCXVPON-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H16O4S/c1-10(2)13-5-6(14-10)9(12)7-3-4-8(11)15-7/h6-7,9,12H,3-5H2,1-2H3/t6-,7-,9-/m1/s1.
What are the key properties of (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one?
(5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one has a molecular weight of 232.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]thiolan-2-one is sourced from PubChem (CID 10879010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).