(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol

C9H14O4 — CID 121291281

IUPAC(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol
SMILESOC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C9H14O4/c10-6-1-2-7(11)4-9-8(3-6)12-5-13-9/h1-2,6-11H,3-5H2/b2-1-
InChIKeyLTOBISXFVIXGGG-UPHRSURJSA-N
MW186.21 g/mol
LogP-0.20
Rot. Bonds

About (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol

(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol (PubChem CID 121291281) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol.

Molecular Properties

Compound Name(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol
PubChem CID121291281
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol
SMILESOC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C9H14O4/c10-6-1-2-7(11)4-9-8(3-6)12-5-13-9/h1-2,6-11H,3-5H2/b2-1-
InChIKeyLTOBISXFVIXGGG-UPHRSURJSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.20
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 (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol?
The IUPAC name of (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol (CID 121291281) is (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol.
What is the SMILES notation for (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol?
The canonical SMILES for (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol is OC1/C=C\C(O)CC2OCOC2C1.
What is the InChIKey of (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol?
The InChIKey is LTOBISXFVIXGGG-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14O4/c10-6-1-2-7(11)4-9-8(3-6)12-5-13-9/h1-2,6-11H,3-5H2/b2-1-.
What are the key properties of (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol?
(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol has a molecular weight of 186.21 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol is sourced from PubChem (CID 121291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).