[(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate

C17H24O4 — CID 10085730

IUPAC[(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H]2OC=C(CCC=C(C)C)[C@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C17H24O4/c1-10(2)5-4-6-12-9-19-17-15-13(12)7-8-14(15)16(21-17)20-11(3)18/h5,9,13-17H,4,6-8H2,1-3H3/t13-,14+,15-,16+,17+/m1/s1
InChIKeyQXVXWQSFZMQKTD-ALYAQQCSSA-N
MW292.38 g/mol
LogP3.53
Rot. Bonds4

About [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate

[(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate (PubChem CID 10085730) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate
PubChem CID10085730
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H]2OC=C(CCC=C(C)C)[C@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C17H24O4/c1-10(2)5-4-6-12-9-19-17-15-13(12)7-8-14(15)16(21-17)20-11(3)18/h5,9,13-17H,4,6-8H2,1-3H3/t13-,14+,15-,16+,17+/m1/s1
InChIKeyQXVXWQSFZMQKTD-ALYAQQCSSA-N
XLogP3.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate?
The IUPAC name of [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate (CID 10085730) is [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate.
What is the SMILES notation for [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate?
The canonical SMILES for [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate is CC(=O)O[C@H]1O[C@@H]2OC=C(CCC=C(C)C)[C@H]3CC[C@H]1[C@H]23.
What is the InChIKey of [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate?
The InChIKey is QXVXWQSFZMQKTD-ALYAQQCSSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)5-4-6-12-9-19-17-15-13(12)7-8-14(15)16(21-17)20-11(3)18/h5,9,13-17H,4,6-8H2,1-3H3/t13-,14+,15-,16+,17+/m1/s1.
What are the key properties of [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate?
[(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,7S,11R)-8-(4-methylpent-3-enyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-3-yl] acetate is sourced from PubChem (CID 10085730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).