(1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione

C15H18O5 — CID 91758440

IUPAC(1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
SMILESC[C@@H]1CC[C@]23OC(=O)C[C@]12CC(=O)[C@H]1C(=O)OC[C@]13C
InChIInChI=1S/C15H18O5/c1-8-3-4-15-13(2)7-19-12(18)11(13)9(16)5-14(8,15)6-10(17)20-15/h8,11H,3-7H2,1-2H3/t8-,11+,13-,14-,15-/m1/s1
InChIKeyPSUIRUALYAXHFW-RWJXBOTDSA-N
MW278.30 g/mol
LogP1.24
Rot. Bonds

About (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione

(1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione (PubChem CID 91758440) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione.

Molecular Properties

Compound Name(1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
PubChem CID91758440
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
SMILESC[C@@H]1CC[C@]23OC(=O)C[C@]12CC(=O)[C@H]1C(=O)OC[C@]13C
InChIInChI=1S/C15H18O5/c1-8-3-4-15-13(2)7-19-12(18)11(13)9(16)5-14(8,15)6-10(17)20-15/h8,11H,3-7H2,1-2H3/t8-,11+,13-,14-,15-/m1/s1
InChIKeyPSUIRUALYAXHFW-RWJXBOTDSA-N
XLogP1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione with MolForge

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Related Compounds

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CID 11500327
(3aR,5aR,6R,8aS,8bR)-3a-hydroxy-6,8b-dimethyltetrahydro-1H-8a,5a-(epoxyethano)indeno[4,5-c]furan-3,4,10(3aH,5H)-trione
CID 91758443
dimethyl (3aS,5aR,8aR)-2-oxo-3a,4,5,5a,6,7,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-8,8-dicarboxylate
CID 101373752
(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
CID 122382716
(1S,2S,6S,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
CID 134952915
(1S,2R,6R,15R)-6-hydroxy-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione
CID 134952916
(1R,5S,10R)-5-(methoxymethyl)-4,5,10-trimethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
CID 166448830
Nzenugyuuhozgx-czfscgmasa-
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CID 11183953
methyl (1S,4R,7S,11S)-3-oxo-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
CID 11775790
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CID 23659480
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
The IUPAC name of (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione (CID 91758440) is (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione.
What is the SMILES notation for (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
The canonical SMILES for (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione is C[C@@H]1CC[C@]23OC(=O)C[C@]12CC(=O)[C@H]1C(=O)OC[C@]13C.
What is the InChIKey of (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
The InChIKey is PSUIRUALYAXHFW-RWJXBOTDSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-3-4-15-13(2)7-19-12(18)11(13)9(16)5-14(8,15)6-10(17)20-15/h8,11H,3-7H2,1-2H3/t8-,11+,13-,14-,15-/m1/s1.
What are the key properties of (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione?
(1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione has a molecular weight of 278.30 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,9R,15R)-2,15-dimethyl-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,7,11-trione is sourced from PubChem (CID 91758440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).