[(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol

C15H26O3 — CID 145337277

IUPAC[(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol
SMILESCO[C@@H]1CC[C@@]2(C)CC3(CCC2[C@]1(C)CO)CO3
InChIInChI=1S/C15H26O3/c1-13-6-5-12(17-3)14(2,9-16)11(13)4-7-15(8-13)10-18-15/h11-12,16H,4-10H2,1-3H3/t11?,12-,13+,14+,15?/m1/s1
InChIKeyVOVNVYCJAHRDAM-IUWDBWQKSA-N
MW254.37 g/mol
LogP2.37
Rot. Bonds2

About [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol

[(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol (PubChem CID 145337277) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol
PubChem CID145337277
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol
SMILESCO[C@@H]1CC[C@@]2(C)CC3(CCC2[C@]1(C)CO)CO3
InChIInChI=1S/C15H26O3/c1-13-6-5-12(17-3)14(2,9-16)11(13)4-7-15(8-13)10-18-15/h11-12,16H,4-10H2,1-3H3/t11?,12-,13+,14+,15?/m1/s1
InChIKeyVOVNVYCJAHRDAM-IUWDBWQKSA-N
XLogP2.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 162942351
(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]
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(1S,2S,5S,8S,9R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol
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CID 58806257
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CID 15908349
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CID 102463401
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CID 101238924
(2R,3R,4S,5S,6R)-2-[[(1S,3R,7S,11S,12S,15R,16R)-15-[(2S,3S,4S,5R)-4-hydroxy-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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CID 172542589
(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid
CID 118663332
(2R,5R,8S,11R)-11-methoxy-2,6,6,8-tetramethyl-2-prop-2-enyltricyclo[6.3.0.01,5]undecane
CID 134775196

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol?
The IUPAC name of [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol (CID 145337277) is [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol.
What is the SMILES notation for [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol?
The canonical SMILES for [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol is CO[C@@H]1CC[C@@]2(C)CC3(CCC2[C@]1(C)CO)CO3.
What is the InChIKey of [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol?
The InChIKey is VOVNVYCJAHRDAM-IUWDBWQKSA-N. The full InChI is InChI=1S/C15H26O3/c1-13-6-5-12(17-3)14(2,9-16)11(13)4-7-15(8-13)10-18-15/h11-12,16H,4-10H2,1-3H3/t11?,12-,13+,14+,15?/m1/s1.
What are the key properties of [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol?
[(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol has a molecular weight of 254.37 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS)-2-methoxy-1,4a-dimethylspiro[3,4,5,7,8,8a-hexahydro-2H-naphthalene-6,2'-oxirane]-1-yl]methanol is sourced from PubChem (CID 145337277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).