(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

C10H16O7 — CID 18647948

IUPAC(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)C(=O)O[C@@H]2[C@@H](O)CO
InChIInChI=1S/C10H16O7/c1-10(2)16-7-5(13)9(14)15-6(4(12)3-11)8(7)17-10/h4-8,11-13H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyHANQMDSBHBIOSK-TXXZRHAASA-N
MW248.23 g/mol
LogP-1.85
Rot. Bonds2

About (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one

(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 18647948) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID18647948
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)C(=O)O[C@@H]2[C@@H](O)CO
InChIInChI=1S/C10H16O7/c1-10(2)16-7-5(13)9(14)15-6(4(12)3-11)8(7)17-10/h4-8,11-13H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyHANQMDSBHBIOSK-TXXZRHAASA-N
XLogP-1.85
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Related Compounds

(6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58369294
(3aR,4R,7aR)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 11117912
(3aR,4R,7aR)-4-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10823446
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 118317188
(4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 24802183
(3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 1149778
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714
(3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 6572236
sodium;5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one;hydride
CID 156610568
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 18647948) is (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@@H]2[C@H](O1)[C@H](O)C(=O)O[C@@H]2[C@@H](O)CO.
What is the InChIKey of (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is HANQMDSBHBIOSK-TXXZRHAASA-N. The full InChI is InChI=1S/C10H16O7/c1-10(2)16-7-5(13)9(14)15-6(4(12)3-11)8(7)17-10/h4-8,11-13H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 248.23 g/mol, XLogP of -1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 18647948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).