4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]

C16H28O — CID 566475

IUPAC4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]
SMILESCC1(C)CCCC2(C)C1CCCC21CCCO1
InChIInChI=1S/C16H28O/c1-14(2)8-5-9-15(3)13(14)7-4-10-16(15)11-6-12-17-16/h13H,4-12H2,1-3H3
InChIKeyKQMQSHSGAJYVIF-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.55
Rot. Bonds

About 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]

4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane] (PubChem CID 566475) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane].

Molecular Properties

Compound Name4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]
PubChem CID566475
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]
SMILESCC1(C)CCCC2(C)C1CCCC21CCCO1
InChIInChI=1S/C16H28O/c1-14(2)8-5-9-15(3)13(14)7-4-10-16(15)11-6-12-17-16/h13H,4-12H2,1-3H3
InChIKeyKQMQSHSGAJYVIF-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]?
The IUPAC name of 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane] (CID 566475) is 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane].
What is the SMILES notation for 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]?
The canonical SMILES for 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane] is CC1(C)CCCC2(C)C1CCCC21CCCO1.
What is the InChIKey of 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]?
The InChIKey is KQMQSHSGAJYVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)13(14)7-4-10-16(15)11-6-12-17-16/h13H,4-12H2,1-3H3.
What are the key properties of 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane]?
4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane] has a molecular weight of 236.40 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxolane] is sourced from PubChem (CID 566475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).