(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

C8H14O4 — CID 89234801

IUPAC(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCC(C)[C@@H]1OC2O[C@@H]2C(O)C1O
InChIInChI=1S/C8H14O4/c1-3(2)6-4(9)5(10)7-8(11-6)12-7/h3-10H,1-2H3/t4?,5?,6-,7+,8?/m0/s1
InChIKeyYBBPQEDGCPSSJG-RBKSIIADSA-N
MW174.20 g/mol
LogP-0.51
Rot. Bonds1

About (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (PubChem CID 89234801) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.

Molecular Properties

Compound Name(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
PubChem CID89234801
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCC(C)[C@@H]1OC2O[C@@H]2C(O)C1O
InChIInChI=1S/C8H14O4/c1-3(2)6-4(9)5(10)7-8(11-6)12-7/h3-10H,1-2H3/t4?,5?,6-,7+,8?/m0/s1
InChIKeyYBBPQEDGCPSSJG-RBKSIIADSA-N
XLogP-0.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The IUPAC name of (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (CID 89234801) is (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.
What is the SMILES notation for (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The canonical SMILES for (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is CC(C)[C@@H]1OC2O[C@@H]2C(O)C1O.
What is the InChIKey of (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The InChIKey is YBBPQEDGCPSSJG-RBKSIIADSA-N. The full InChI is InChI=1S/C8H14O4/c1-3(2)6-4(9)5(10)7-8(11-6)12-7/h3-10H,1-2H3/t4?,5?,6-,7+,8?/m0/s1.
What are the key properties of (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol has a molecular weight of 174.20 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is sourced from PubChem (CID 89234801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).