(2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one

C17H24O3 — CID 102019078

IUPAC(2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one
SMILESCC1=C2[C@@H]3OC(C)(C)O[C@@H]3/C=C\C(=O)C(CC1)C2(C)C
InChIInChI=1S/C17H24O3/c1-10-6-7-11-12(18)8-9-13-15(14(10)16(11,2)3)20-17(4,5)19-13/h8-9,11,13,15H,6-7H2,1-5H3/b9-8-/t11?,13-,15-/m1/s1
InChIKeyQLTBZBDAVUKZQR-MEPYSUMNSA-N
MW276.38 g/mol
LogP3.40
Rot. Bonds

About (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one

(2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one (PubChem CID 102019078) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one.

Molecular Properties

Compound Name(2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one
PubChem CID102019078
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one
SMILESCC1=C2[C@@H]3OC(C)(C)O[C@@H]3/C=C\C(=O)C(CC1)C2(C)C
InChIInChI=1S/C17H24O3/c1-10-6-7-11-12(18)8-9-13-15(14(10)16(11,2)3)20-17(4,5)19-13/h8-9,11,13,15H,6-7H2,1-5H3/b9-8-/t11?,13-,15-/m1/s1
InChIKeyQLTBZBDAVUKZQR-MEPYSUMNSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one?
The IUPAC name of (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one (CID 102019078) is (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one.
What is the SMILES notation for (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one?
The canonical SMILES for (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one is CC1=C2[C@@H]3OC(C)(C)O[C@@H]3/C=C\C(=O)C(CC1)C2(C)C.
What is the InChIKey of (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one?
The InChIKey is QLTBZBDAVUKZQR-MEPYSUMNSA-N. The full InChI is InChI=1S/C17H24O3/c1-10-6-7-11-12(18)8-9-13-15(14(10)16(11,2)3)20-17(4,5)19-13/h8-9,11,13,15H,6-7H2,1-5H3/b9-8-/t11?,13-,15-/m1/s1.
What are the key properties of (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one?
(2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one has a molecular weight of 276.38 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7Z)-4,4,13,14,14-pentamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradeca-1(13),7-dien-9-one is sourced from PubChem (CID 102019078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).