(3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

C12H22O6 — CID 22887247

IUPAC(3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@@H]1O[C@H](C(C)O)[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(C)O
InChIInChI=1S/C12H22O6/c1-6(13)7-8-9(18-11(2,3)17-8)12(4,14)10(15-5)16-7/h6-10,13-14H,1-5H3/t6?,7-,8+,9+,10-,12-/m1/s1
InChIKeyVUMNOWQISNSTEU-QTTCIGKISA-N
MW262.30 g/mol
LogP0.01
Rot. Bonds2

About (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 22887247) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID22887247
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@@H]1O[C@H](C(C)O)[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(C)O
InChIInChI=1S/C12H22O6/c1-6(13)7-8-9(18-11(2,3)17-8)12(4,14)10(15-5)16-7/h6-10,13-14H,1-5H3/t6?,7-,8+,9+,10-,12-/m1/s1
InChIKeyVUMNOWQISNSTEU-QTTCIGKISA-N
XLogP0.01
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 22887247) is (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is CO[C@@H]1O[C@H](C(C)O)[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(C)O.
What is the InChIKey of (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is VUMNOWQISNSTEU-QTTCIGKISA-N. The full InChI is InChI=1S/C12H22O6/c1-6(13)7-8-9(18-11(2,3)17-8)12(4,14)10(15-5)16-7/h6-10,13-14H,1-5H3/t6?,7-,8+,9+,10-,12-/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 262.30 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aS)-4-(1-hydroxyethyl)-6-methoxy-2,2,7-trimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 22887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).