7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine

C16H26O2 — CID 15552386

IUPAC7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine
SMILESCC1C(C)(C)C2=C(C3OCOCC3CC2)C1(C)C
InChIInChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyNJQDALIDWNJDSW-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.77
Rot. Bonds

About 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine

7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine (PubChem CID 15552386) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine.

Molecular Properties

Compound Name7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine
PubChem CID15552386
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine
SMILESCC1C(C)(C)C2=C(C3OCOCC3CC2)C1(C)C
InChIInChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3
InChIKeyNJQDALIDWNJDSW-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine?
The IUPAC name of 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine (CID 15552386) is 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine.
What is the SMILES notation for 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine?
The canonical SMILES for 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine is CC1C(C)(C)C2=C(C3OCOCC3CC2)C1(C)C.
What is the InChIKey of 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine?
The InChIKey is NJQDALIDWNJDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3.
What are the key properties of 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine?
7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine has a molecular weight of 250.38 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,9,9-pentamethyl-4,4a,5,6,8,9b-hexahydrocyclopenta[h][1,3]benzodioxine is sourced from PubChem (CID 15552386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).