(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]

C15H26O — CID 134927611

IUPAC(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]
SMILESCC1(C)CCC[C@]2(C)C[C@@]3(CCO3)CC[C@@H]12
InChIInChI=1S/C15H26O/c1-13(2)6-4-7-14(3)11-15(9-10-16-15)8-5-12(13)14/h12H,4-11H2,1-3H3/t12-,14+,15-/m0/s1
InChIKeyYUGINHMCVJCPTM-CFVMTHIKSA-N
MW222.37 g/mol
LogP4.16
Rot. Bonds

About (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]

(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane] (PubChem CID 134927611) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane].

Molecular Properties

Compound Name(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]
PubChem CID134927611
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]
SMILESCC1(C)CCC[C@]2(C)C[C@@]3(CCO3)CC[C@@H]12
InChIInChI=1S/C15H26O/c1-13(2)6-4-7-14(3)11-15(9-10-16-15)8-5-12(13)14/h12H,4-11H2,1-3H3/t12-,14+,15-/m0/s1
InChIKeyYUGINHMCVJCPTM-CFVMTHIKSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]?
The IUPAC name of (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane] (CID 134927611) is (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane].
What is the SMILES notation for (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]?
The canonical SMILES for (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane] is CC1(C)CCC[C@]2(C)C[C@@]3(CCO3)CC[C@@H]12.
What is the InChIKey of (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]?
The InChIKey is YUGINHMCVJCPTM-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H26O/c1-13(2)6-4-7-14(3)11-15(9-10-16-15)8-5-12(13)14/h12H,4-11H2,1-3H3/t12-,14+,15-/m0/s1.
What are the key properties of (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]?
(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane] has a molecular weight of 222.37 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane] is sourced from PubChem (CID 134927611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).