2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one

C20H30O3 — CID 163019419

IUPAC2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
SMILESCC12CCC3(O1)C(=CCC1C(C)(C)CCCC13C)COC(=O)C2
InChIInChI=1S/C20H30O3/c1-17(2)8-5-9-19(4)15(17)7-6-14-13-22-16(21)12-18(3)10-11-20(14,19)23-18/h6,15H,5,7-13H2,1-4H3
InChIKeyKGQVGLJIWBSHKR-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.40
Rot. Bonds

About 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one

2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one (PubChem CID 163019419) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one.

Molecular Properties

Compound Name2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
PubChem CID163019419
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
SMILESCC12CCC3(O1)C(=CCC1C(C)(C)CCCC13C)COC(=O)C2
InChIInChI=1S/C20H30O3/c1-17(2)8-5-9-19(4)15(17)7-6-14-13-22-16(21)12-18(3)10-11-20(14,19)23-18/h6,15H,5,7-13H2,1-4H3
InChIKeyKGQVGLJIWBSHKR-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 24905925
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CID 124853650
CID 124853650
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CID 38350228
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CID 23955806
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CID 122367676
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CID 163011909
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
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Frequently Asked Questions

What is the IUPAC name of 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
The IUPAC name of 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one (CID 163019419) is 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one.
What is the SMILES notation for 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
The canonical SMILES for 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one is CC12CCC3(O1)C(=CCC1C(C)(C)CCCC13C)COC(=O)C2.
What is the InChIKey of 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
The InChIKey is KGQVGLJIWBSHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-17(2)8-5-9-19(4)15(17)7-6-14-13-22-16(21)12-18(3)10-11-20(14,19)23-18/h6,15H,5,7-13H2,1-4H3.
What are the key properties of 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one?
2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one has a molecular weight of 318.46 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one is sourced from PubChem (CID 163019419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).