(7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol

C10H16O3 — CID 59977329

IUPAC(7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol
SMILESC=C1C(O)C[C@H](C)CC12OC2CO
InChIInChI=1S/C10H16O3/c1-6-3-8(12)7(2)10(4-6)9(5-11)13-10/h6,8-9,11-12H,2-5H2,1H3/t6-,8?,9?,10?/m0/s1
InChIKeyNEDZIUDKRUPRSR-OAEOSPOYSA-N
MW184.23 g/mol
LogP0.46
Rot. Bonds1

About (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol

(7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol (PubChem CID 59977329) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol.

Molecular Properties

Compound Name(7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol
PubChem CID59977329
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol
SMILESC=C1C(O)C[C@H](C)CC12OC2CO
InChIInChI=1S/C10H16O3/c1-6-3-8(12)7(2)10(4-6)9(5-11)13-10/h6,8-9,11-12H,2-5H2,1H3/t6-,8?,9?,10?/m0/s1
InChIKeyNEDZIUDKRUPRSR-OAEOSPOYSA-N
XLogP0.46
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-4-methylidene-1-oxaspiro[2.5]octan-2-yl)methanol
CID 59964395
(1S,2S,4S)-1-(hydroxymethyl)-4-methylcyclopentane-1,2-diol
CID 54195839
[(7R)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-2-yl]methyl acetate
CID 54377646
[(2S)-3,3-dimethyloxiran-2-yl]methanol
CID 11105322
(3S,5R)-5-(hydroxymethyl)-4-methylideneoxolan-3-ol
CID 130992162
(1S,2S,4R)-2-(hydroxymethyl)-1,4-dimethylcyclopentan-1-ol
CID 58944578
[(2R,4S,7R,9R,11S)-2,4,9,11-tetramethyl-1,5-dioxaspiro[5.6]dodecan-7-yl]methanol
CID 101205699
(1S)-3-ethyl-5-methyl-6-oxabicyclo[3.2.1]octane-4,7-diol
CID 89105996
(2R,5R)-2-(hydroxymethyl)-3,5-dimethyloxan-3-ol
CID 134289608
(6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol
CID 89291396
[(1S,2R,4R)-3-methylidene-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 13005438
[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
CID 10986806

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol?
The IUPAC name of (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol (CID 59977329) is (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol.
What is the SMILES notation for (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol?
The canonical SMILES for (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol is C=C1C(O)C[C@H](C)CC12OC2CO.
What is the InChIKey of (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol?
The InChIKey is NEDZIUDKRUPRSR-OAEOSPOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-3-8(12)7(2)10(4-6)9(5-11)13-10/h6,8-9,11-12H,2-5H2,1H3/t6-,8?,9?,10?/m0/s1.
What are the key properties of (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol?
(7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol has a molecular weight of 184.23 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(hydroxymethyl)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-5-ol is sourced from PubChem (CID 59977329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).