(4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one

C17H28O2 — CID 163011048

IUPAC(4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one
SMILESC[C@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CCC(=O)O2
InChIInChI=1S/C17H28O2/c1-12-6-7-13-15(2,3)9-5-10-16(13,4)17(12)11-8-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m0/s1
InChIKeyAQNLWBUTGIPKLD-IXKJSCDLSA-N
MW264.41 g/mol
LogP4.32
Rot. Bonds

About (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one

(4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one (PubChem CID 163011048) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one
PubChem CID163011048
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one
SMILESC[C@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CCC(=O)O2
InChIInChI=1S/C17H28O2/c1-12-6-7-13-15(2,3)9-5-10-16(13,4)17(12)11-8-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m0/s1
InChIKeyAQNLWBUTGIPKLD-IXKJSCDLSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
The IUPAC name of (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one (CID 163011048) is (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one.
What is the SMILES notation for (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
The canonical SMILES for (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one is C[C@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CCC(=O)O2.
What is the InChIKey of (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
The InChIKey is AQNLWBUTGIPKLD-IXKJSCDLSA-N. The full InChI is InChI=1S/C17H28O2/c1-12-6-7-13-15(2,3)9-5-10-16(13,4)17(12)11-8-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m0/s1.
What are the key properties of (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
(4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one has a molecular weight of 264.41 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8S,8aR)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one is sourced from PubChem (CID 163011048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).