[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate

C17H18O5 — CID 162919802

IUPAC[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)Cc2occ(C)c2[C@H]2C=C(C1)C(=O)O2
InChIInChI=1S/C17H18O5/c1-9-4-13(21-11(3)18)6-12-7-15(22-17(12)19)16-10(2)8-20-14(16)5-9/h4,7-8,13,15H,5-6H2,1-3H3/b9-4-/t13-,15+/m0/s1
InChIKeyIAFGRUKVDHTZPP-BYGSIBNDSA-N
MW302.33 g/mol
LogP2.94
Rot. Bonds1

About [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate

[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate (PubChem CID 162919802) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate.

Molecular Properties

Compound Name[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate
PubChem CID162919802
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)Cc2occ(C)c2[C@H]2C=C(C1)C(=O)O2
InChIInChI=1S/C17H18O5/c1-9-4-13(21-11(3)18)6-12-7-15(22-17(12)19)16-10(2)8-20-14(16)5-9/h4,7-8,13,15H,5-6H2,1-3H3/b9-4-/t13-,15+/m0/s1
InChIKeyIAFGRUKVDHTZPP-BYGSIBNDSA-N
XLogP2.94
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate with MolForge

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Related Compounds

3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
CID 618457
[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate
CID 91748793
(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate
CID 85439559
(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
CID 604345
(8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl) acetate
CID 85296271
[(5R,6R,8R)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
CID 154792773
[(5S,6S,8S,9Z)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
CID 163189635
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] acetate
CID 129294599
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825
(5-methyl-2,3-dihydrofuran-3-yl) acetate
CID 57066065
(5E,8S,9Z)-8-methoxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
CID 163194266

Frequently Asked Questions

What is the IUPAC name of [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate?
The IUPAC name of [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate (CID 162919802) is [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate.
What is the SMILES notation for [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate?
The canonical SMILES for [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate is CC(=O)O[C@H]1/C=C(/C)Cc2occ(C)c2[C@H]2C=C(C1)C(=O)O2.
What is the InChIKey of [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate?
The InChIKey is IAFGRUKVDHTZPP-BYGSIBNDSA-N. The full InChI is InChI=1S/C17H18O5/c1-9-4-13(21-11(3)18)6-12-7-15(22-17(12)19)16-10(2)8-20-14(16)5-9/h4,7-8,13,15H,5-6H2,1-3H3/b9-4-/t13-,15+/m0/s1.
What are the key properties of [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate?
[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate has a molecular weight of 302.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate is sourced from PubChem (CID 162919802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).