(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione

C15H16O4 — CID 163038260

IUPAC(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
SMILESCC1=C[C@@H]2OC(=O)C3=CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@@H]1[C@H]32
InChIInChI=1S/C15H16O4/c1-6-5-10-12-9(15(17)18-10)4-3-8-7(2)14(16)19-13(8)11(6)12/h4-5,7-8,10-13H,3H2,1-2H3/t7-,8-,10-,11-,12+,13-/m0/s1
InChIKeyXTDSTEKGYMFRGR-RVHRJHATSA-N
MW260.29 g/mol
LogP1.61
Rot. Bonds

About (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione

(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione (PubChem CID 163038260) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione.

Molecular Properties

Compound Name(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
PubChem CID163038260
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
SMILESCC1=C[C@@H]2OC(=O)C3=CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@@H]1[C@H]32
InChIInChI=1S/C15H16O4/c1-6-5-10-12-9(15(17)18-10)4-3-8-7(2)14(16)19-13(8)11(6)12/h4-5,7-8,10-13H,3H2,1-2H3/t7-,8-,10-,11-,12+,13-/m0/s1
InChIKeyXTDSTEKGYMFRGR-RVHRJHATSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione with MolForge

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Related Compounds

5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038259
3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 5251864
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3S,3aS,6R,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 163007860
(3R,3aS,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10243737
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3S,3aS,7R,9R,10Z,11aR)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 6442708
3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
(2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one
CID 134955380
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione?
The IUPAC name of (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione (CID 163038260) is (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione.
What is the SMILES notation for (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione?
The canonical SMILES for (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione is CC1=C[C@@H]2OC(=O)C3=CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@@H]1[C@H]32.
What is the InChIKey of (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione?
The InChIKey is XTDSTEKGYMFRGR-RVHRJHATSA-N. The full InChI is InChI=1S/C15H16O4/c1-6-5-10-12-9(15(17)18-10)4-3-8-7(2)14(16)19-13(8)11(6)12/h4-5,7-8,10-13H,3H2,1-2H3/t7-,8-,10-,11-,12+,13-/m0/s1.
What are the key properties of (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione?
(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione has a molecular weight of 260.29 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione is sourced from PubChem (CID 163038260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).