(1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one

C14H18O3 — CID 101221340

IUPAC(1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one
SMILESC[C@]12C3C(=O)[C@]4(CO4)[C@H]1C[C@@H]1CCCOC[C@@]312
InChIInChI=1S/C14H18O3/c1-12-9-5-8-3-2-4-16-6-13(8,12)10(12)11(15)14(9)7-17-14/h8-10H,2-7H2,1H3/t8-,9-,10?,12+,13-,14-/m0/s1
InChIKeyMLPSYJQLZXAPLN-DJZIHJHKSA-N
MW234.29 g/mol
LogP1.41
Rot. Bonds

About (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one

(1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one (PubChem CID 101221340) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one.

Molecular Properties

Compound Name(1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one
PubChem CID101221340
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one
SMILESC[C@]12C3C(=O)[C@]4(CO4)[C@H]1C[C@@H]1CCCOC[C@@]312
InChIInChI=1S/C14H18O3/c1-12-9-5-8-3-2-4-16-6-13(8,12)10(12)11(15)14(9)7-17-14/h8-10H,2-7H2,1H3/t8-,9-,10?,12+,13-,14-/m0/s1
InChIKeyMLPSYJQLZXAPLN-DJZIHJHKSA-N
XLogP1.41
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
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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(1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione
CID 121444891
(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one
CID 135069914
4-methyl-4-(oxan-3-yl)pyrrolidin-2-one
CID 105440648
5-methyl-5-(oxolan-2-yl)pyrrolidine-2,4-dione
CID 164648047
(1R,2S,5R,6R)-6-methyl-6-(4-methylpent-3-enyl)spiro[bicyclo[3.1.1]heptane-2,2'-oxirane]-3-one
CID 134827983
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CID 102246365
(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 3034388
(1R,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 11789400
3-(2-methyloxiran-2-yl)-11-oxabicyclo[5.3.1]undecan-8-one
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11-methyl-2-oxa-9-azaspiro[5.5]undecane-8,10-dione
CID 79317236

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one?
The IUPAC name of (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one (CID 101221340) is (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one.
What is the SMILES notation for (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one?
The canonical SMILES for (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one is C[C@]12C3C(=O)[C@]4(CO4)[C@H]1C[C@@H]1CCCOC[C@@]312.
What is the InChIKey of (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one?
The InChIKey is MLPSYJQLZXAPLN-DJZIHJHKSA-N. The full InChI is InChI=1S/C14H18O3/c1-12-9-5-8-3-2-4-16-6-13(8,12)10(12)11(15)14(9)7-17-14/h8-10H,2-7H2,1H3/t8-,9-,10?,12+,13-,14-/m0/s1.
What are the key properties of (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one?
(1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one has a molecular weight of 234.29 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one is sourced from PubChem (CID 101221340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).