(2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]

C15H22O — CID 154601701

IUPAC(2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]
SMILESC=C(C)[C@H]1CCC(=C)[C@]2(CC3OC3[C@H]2C)C1
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15(7-12)8-13-14(16-13)11(15)4/h11-14H,1,3,5-8H2,2,4H3/t11-,12+,13?,14?,15-/m1/s1
InChIKeyZKPBXQUWZYDRPB-MMFDQKDXSA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds1

About (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]

(2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane] (PubChem CID 154601701) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane].

Molecular Properties

Compound Name(2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]
PubChem CID154601701
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]
SMILESC=C(C)[C@H]1CCC(=C)[C@]2(CC3OC3[C@H]2C)C1
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15(7-12)8-13-14(16-13)11(15)4/h11-14H,1,3,5-8H2,2,4H3/t11-,12+,13?,14?,15-/m1/s1
InChIKeyZKPBXQUWZYDRPB-MMFDQKDXSA-N
XLogP3.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1R,2R,3S,5S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]
CID 154601688
(3S,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol
CID 163013816
(3R,3aS,5S,8aR)-3-methyl-8-methylidene-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
CID 102156162
(3R,5S,6R,8S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-one
CID 10036509
(4aR,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 176717256
(1aR,2S,4aS,7R,8aS)-1a,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol
CID 102090505
(4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 176717300
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 42608177
(1S,2R,5R)-1-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
CID 10397451
[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
CID 162888455
3-prop-1-en-2-yltricyclo[4.1.1.01,6]octane
CID 163960686
(3R,4S,4aR,6R,8aR)-3-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 162897254

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]?
The IUPAC name of (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane] (CID 154601701) is (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane].
What is the SMILES notation for (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]?
The canonical SMILES for (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane] is C=C(C)[C@H]1CCC(=C)[C@]2(CC3OC3[C@H]2C)C1.
What is the InChIKey of (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]?
The InChIKey is ZKPBXQUWZYDRPB-MMFDQKDXSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15(7-12)8-13-14(16-13)11(15)4/h11-14H,1,3,5-8H2,2,4H3/t11-,12+,13?,14?,15-/m1/s1.
What are the key properties of (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane]?
(2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane] has a molecular weight of 218.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5'S)-2-methyl-2'-methylidene-5'-prop-1-en-2-ylspiro[6-oxabicyclo[3.1.0]hexane-3,1'-cyclohexane] is sourced from PubChem (CID 154601701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).