3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol

C14H22O7 — CID 11077497

IUPAC3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol
SMILESC=CCOCCCCC12OC3C(O)C(O1)C(O)C(O2)C3O
InChIInChI=1S/C14H22O7/c1-2-6-18-7-4-3-5-14-19-11-8(15)12(20-14)10(17)13(21-14)9(11)16/h2,8-13,15-17H,1,3-7H2
InChIKeyLHPGHGKCYNPASB-UHFFFAOYSA-N
MW302.32 g/mol
LogP-0.71
Rot. Bonds7

About 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol

3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol (PubChem CID 11077497) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol.

Molecular Properties

Compound Name3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol
PubChem CID11077497
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol
SMILESC=CCOCCCCC12OC3C(O)C(O1)C(O)C(O2)C3O
InChIInChI=1S/C14H22O7/c1-2-6-18-7-4-3-5-14-19-11-8(15)12(20-14)10(17)13(21-14)9(11)16/h2,8-13,15-17H,1,3-7H2
InChIKeyLHPGHGKCYNPASB-UHFFFAOYSA-N
XLogP-0.71
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol?
The IUPAC name of 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol (CID 11077497) is 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol.
What is the SMILES notation for 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol?
The canonical SMILES for 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol is C=CCOCCCCC12OC3C(O)C(O1)C(O)C(O2)C3O.
What is the InChIKey of 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol?
The InChIKey is LHPGHGKCYNPASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-2-6-18-7-4-3-5-14-19-11-8(15)12(20-14)10(17)13(21-14)9(11)16/h2,8-13,15-17H,1,3-7H2.
What are the key properties of 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol?
3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol has a molecular weight of 302.32 g/mol, XLogP of -0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-prop-2-enoxybutyl)-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8,9-triol is sourced from PubChem (CID 11077497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).