(4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one

C15H24O3 — CID 122367716

IUPAC(4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@]3(CO3)[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-13(2,17)10-4-6-14(3)11(8-10)15(9-18-15)7-5-12(14)16/h10-11,17H,4-9H2,1-3H3/t10-,11-,14-,15+/m1/s1
InChIKeyKOTXPXJERFWULV-FKGLVLAHSA-N
MW252.35 g/mol
LogP2.31
Rot. Bonds1

About (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one

(4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one (PubChem CID 122367716) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one.

Molecular Properties

Compound Name(4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one
PubChem CID122367716
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one
SMILESCC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@]3(CO3)[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-13(2,17)10-4-6-14(3)11(8-10)15(9-18-15)7-5-12(14)16/h10-11,17H,4-9H2,1-3H3/t10-,11-,14-,15+/m1/s1
InChIKeyKOTXPXJERFWULV-FKGLVLAHSA-N
XLogP2.31
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one?
The IUPAC name of (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one (CID 122367716) is (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one.
What is the SMILES notation for (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one?
The canonical SMILES for (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one is CC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)CC[C@]3(CO3)[C@@H]2C1.
What is the InChIKey of (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one?
The InChIKey is KOTXPXJERFWULV-FKGLVLAHSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2,17)10-4-6-14(3)11(8-10)15(9-18-15)7-5-12(14)16/h10-11,17H,4-9H2,1-3H3/t10-,11-,14-,15+/m1/s1.
What are the key properties of (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one?
(4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one is sourced from PubChem (CID 122367716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).