(1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one

C17H26O3 — CID 11119415

IUPAC(1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one
SMILESCC1=C2CC(=O)CC[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C
InChIInChI=1S/C17H26O3/c1-11-8-9-17-14(19-16(4,5)20-17)7-6-12(18)10-13(11)15(17,2)3/h14H,6-10H2,1-5H3/t14-,17+/m0/s1
InChIKeyLMYKEKORLHPXCH-WMLDXEAASA-N
MW278.39 g/mol
LogP3.77
Rot. Bonds

About (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one

(1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one (PubChem CID 11119415) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one.

Molecular Properties

Compound Name(1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one
PubChem CID11119415
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one
SMILESCC1=C2CC(=O)CC[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C
InChIInChI=1S/C17H26O3/c1-11-8-9-17-14(19-16(4,5)20-17)7-6-12(18)10-13(11)15(17,2)3/h14H,6-10H2,1-5H3/t14-,17+/m0/s1
InChIKeyLMYKEKORLHPXCH-WMLDXEAASA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one?
The IUPAC name of (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one (CID 11119415) is (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one.
What is the SMILES notation for (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one?
The canonical SMILES for (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one is CC1=C2CC(=O)CC[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C.
What is the InChIKey of (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one?
The InChIKey is LMYKEKORLHPXCH-WMLDXEAASA-N. The full InChI is InChI=1S/C17H26O3/c1-11-8-9-17-14(19-16(4,5)20-17)7-6-12(18)10-13(11)15(17,2)3/h14H,6-10H2,1-5H3/t14-,17+/m0/s1.
What are the key properties of (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one?
(1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one has a molecular weight of 278.39 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3,3,11,14,14-pentamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-en-8-one is sourced from PubChem (CID 11119415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).