(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde

C15H16O5 — CID 46867351

IUPAC(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde
SMILESCC1(C)C[C@@H]2[C@@H]3O[C@](C=O)(CC4=C3C(=O)OC4=O)[C@@H]2C1
InChIInChI=1S/C15H16O5/c1-14(2)3-7-9(5-14)15(6-16)4-8-10(11(7)20-15)13(18)19-12(8)17/h6-7,9,11H,3-5H2,1-2H3/t7-,9+,11-,15-/m0/s1
InChIKeyURSJEAJQINZPES-SFPNWRLDSA-N
MW276.29 g/mol
LogP1.16
Rot. Bonds1

About (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde

(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde (PubChem CID 46867351) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde
PubChem CID46867351
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde
SMILESCC1(C)C[C@@H]2[C@@H]3O[C@](C=O)(CC4=C3C(=O)OC4=O)[C@@H]2C1
InChIInChI=1S/C15H16O5/c1-14(2)3-7-9(5-14)15(6-16)4-8-10(11(7)20-15)13(18)19-12(8)17/h6-7,9,11H,3-5H2,1-2H3/t7-,9+,11-,15-/m0/s1
InChIKeyURSJEAJQINZPES-SFPNWRLDSA-N
XLogP1.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde with MolForge

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Related Compounds

(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 10541840
(5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 46934149
(5S,5aS,8aR)-9-chloro-5-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10062457
(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 10911884
(3aR,7aR)-2,2,4,4,7,7-hexamethyl-1,3,3a,5,6,7a-hexahydroindene
CID 91731723
bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate
CID 139038171
cis-(1S,3S)-1,3-dimethyl-4-oxocyclopentane-1-carbaldehyde
CID 99995687
(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 10489766
6-methyl-3-oxabicyclo[3.2.0]hept-1(5)-ene-2,4-dione;styrene
CID 19796070
palladium(2+);4,5,6,7-tetrahydro-2-benzofuran-1,3-dione;dichloride
CID 173401083
(1R,4R,8S)-4,10,10-trimethyl-7-methylidenebicyclo[6.2.0]decane-4-carbaldehyde
CID 162391180
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CID 100930208

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde?
The IUPAC name of (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde (CID 46867351) is (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde.
What is the SMILES notation for (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde?
The canonical SMILES for (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde is CC1(C)C[C@@H]2[C@@H]3O[C@](C=O)(CC4=C3C(=O)OC4=O)[C@@H]2C1.
What is the InChIKey of (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde?
The InChIKey is URSJEAJQINZPES-SFPNWRLDSA-N. The full InChI is InChI=1S/C15H16O5/c1-14(2)3-7-9(5-14)15(6-16)4-8-10(11(7)20-15)13(18)19-12(8)17/h6-7,9,11H,3-5H2,1-2H3/t7-,9+,11-,15-/m0/s1.
What are the key properties of (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde?
(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde has a molecular weight of 276.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde is sourced from PubChem (CID 46867351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).