(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol

C11H17NO5 — CID 71506996

IUPAC(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol
SMILESCC1=N[C@H]2[C@@H](O1)[C@H](O)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H17NO5/c1-4-12-5-8(15-4)6(13)7(14)10-9(5)16-11(2,3)17-10/h5-10,13-14H,1-3H3/t5-,6+,7-,8+,9-,10-/m0/s1
InChIKeyLUHKZZPOXDHRHQ-UFMRAMJRSA-N
MW243.26 g/mol
LogP-0.57
Rot. Bonds

About (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol

(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol (PubChem CID 71506996) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol.

Molecular Properties

Compound Name(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol
PubChem CID71506996
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol
SMILESCC1=N[C@H]2[C@@H](O1)[C@H](O)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H17NO5/c1-4-12-5-8(15-4)6(13)7(14)10-9(5)16-11(2,3)17-10/h5-10,13-14H,1-3H3/t5-,6+,7-,8+,9-,10-/m0/s1
InChIKeyLUHKZZPOXDHRHQ-UFMRAMJRSA-N
XLogP-0.57
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol?
The IUPAC name of (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol (CID 71506996) is (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol.
What is the SMILES notation for (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol?
The canonical SMILES for (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol is CC1=N[C@H]2[C@@H](O1)[C@H](O)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol?
The InChIKey is LUHKZZPOXDHRHQ-UFMRAMJRSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-12-5-8(15-4)6(13)7(14)10-9(5)16-11(2,3)17-10/h5-10,13-14H,1-3H3/t5-,6+,7-,8+,9-,10-/m0/s1.
What are the key properties of (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol?
(3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol has a molecular weight of 243.26 g/mol, XLogP of -0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,5aR,8aS,8bS)-2,2,7-trimethyl-3a,4,5,5a,8a,8b-hexahydro-[1,3]dioxolo[4,5-e][1,3]benzoxazole-4,5-diol is sourced from PubChem (CID 71506996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).