(1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol

C16H20O2 — CID 10332077

IUPAC(1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol
SMILESCCCC[C@@H]1O[C@@]12C=Cc1ccccc1[C@@]2(C)O
InChIInChI=1S/C16H20O2/c1-3-4-9-14-16(18-14)11-10-12-7-5-6-8-13(12)15(16,2)17/h5-8,10-11,14,17H,3-4,9H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyLBRQKJOSRCFZFN-XHSDSOJGSA-N
MW244.33 g/mol
LogP3.25
Rot. Bonds3

About (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol

(1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol (PubChem CID 10332077) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol.

Molecular Properties

Compound Name(1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol
PubChem CID10332077
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol
SMILESCCCC[C@@H]1O[C@@]12C=Cc1ccccc1[C@@]2(C)O
InChIInChI=1S/C16H20O2/c1-3-4-9-14-16(18-14)11-10-12-7-5-6-8-13(12)15(16,2)17/h5-8,10-11,14,17H,3-4,9H2,1-2H3/t14-,15+,16-/m0/s1
InChIKeyLBRQKJOSRCFZFN-XHSDSOJGSA-N
XLogP3.25
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol?
The IUPAC name of (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol (CID 10332077) is (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol.
What is the SMILES notation for (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol?
The canonical SMILES for (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol is CCCC[C@@H]1O[C@@]12C=Cc1ccccc1[C@@]2(C)O.
What is the InChIKey of (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol?
The InChIKey is LBRQKJOSRCFZFN-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-4-9-14-16(18-14)11-10-12-7-5-6-8-13(12)15(16,2)17/h5-8,10-11,14,17H,3-4,9H2,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol?
(1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol has a molecular weight of 244.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3'S)-3'-butyl-1-methylspiro[naphthalene-2,2'-oxirane]-1-ol is sourced from PubChem (CID 10332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).