(2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C9H14O4 — CID 163601018

IUPAC(2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C(C)C1C2OCC(O2)[C@@H](O)C1O
InChIInChI=1S/C9H14O4/c1-4(2)6-8(11)7(10)5-3-12-9(6)13-5/h5-11H,1,3H2,2H3/t5?,6?,7-,8?,9?/m1/s1
InChIKeyGXQFJCBCGINYJS-VXMMNQATSA-N
MW186.21 g/mol
LogP-0.34
Rot. Bonds1

About (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 163601018) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID163601018
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C(C)C1C2OCC(O2)[C@@H](O)C1O
InChIInChI=1S/C9H14O4/c1-4(2)6-8(11)7(10)5-3-12-9(6)13-5/h5-11H,1,3H2,2H3/t5?,6?,7-,8?,9?/m1/s1
InChIKeyGXQFJCBCGINYJS-VXMMNQATSA-N
XLogP-0.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 163601018) is (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C=C(C)C1C2OCC(O2)[C@@H](O)C1O.
What is the InChIKey of (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is GXQFJCBCGINYJS-VXMMNQATSA-N. The full InChI is InChI=1S/C9H14O4/c1-4(2)6-8(11)7(10)5-3-12-9(6)13-5/h5-11H,1,3H2,2H3/t5?,6?,7-,8?,9?/m1/s1.
What are the key properties of (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 186.21 g/mol, XLogP of -0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-prop-1-en-2-yl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 163601018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).