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

C9H14O5 — CID 100984959

IUPAC(3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESC[C@@H]1OC(=O)[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O5/c1-4-6-7(5(10)8(11)12-4)14-9(2,3)13-6/h4-7,10H,1-3H3/t4-,5-,6+,7-/m0/s1
InChIKeyQFFYROCEYQPNMG-YTLHQDLWSA-N
MW202.21 g/mol
LogP-0.19
Rot. Bonds

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

(3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 100984959) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID100984959
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESC[C@@H]1OC(=O)[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C9H14O5/c1-4-6-7(5(10)8(11)12-4)14-9(2,3)13-6/h4-7,10H,1-3H3/t4-,5-,6+,7-/m0/s1
InChIKeyQFFYROCEYQPNMG-YTLHQDLWSA-N
XLogP-0.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 100984959) is (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is C[C@@H]1OC(=O)[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is QFFYROCEYQPNMG-YTLHQDLWSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-6-7(5(10)8(11)12-4)14-9(2,3)13-6/h4-7,10H,1-3H3/t4-,5-,6+,7-/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 202.21 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 100984959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).