(1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one

C15H22O5 — CID 11087241

IUPAC(1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one
SMILESC[C@]12C[C@H]3O[C@H]4CCC(=O)O[C@@H]4C[C@@H]3O[C@@H]1CCCO2
InChIInChI=1S/C15H22O5/c1-15-8-12-11(19-13(15)3-2-6-17-15)7-10-9(18-12)4-5-14(16)20-10/h9-13H,2-8H2,1H3/t9-,10+,11-,12+,13+,15-/m0/s1
InChIKeyOTEOLXUTDPQBBM-BBWHYJIMSA-N
MW282.34 g/mol
LogP1.58
Rot. Bonds

About (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one

(1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one (PubChem CID 11087241) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one.

Molecular Properties

Compound Name(1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one
PubChem CID11087241
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one
SMILESC[C@]12C[C@H]3O[C@H]4CCC(=O)O[C@@H]4C[C@@H]3O[C@@H]1CCCO2
InChIInChI=1S/C15H22O5/c1-15-8-12-11(19-13(15)3-2-6-17-15)7-10-9(18-12)4-5-14(16)20-10/h9-13H,2-8H2,1H3/t9-,10+,11-,12+,13+,15-/m0/s1
InChIKeyOTEOLXUTDPQBBM-BBWHYJIMSA-N
XLogP1.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 134989504
(4aS,8aS)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11829867
(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411302
(2R,3R,4aS,8S,8aS)-3,8-dimethyl-2-propyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one
CID 157725494
(1S,3R,5S,7R,9S,13S)-5-[(2S)-butan-2-yl]-13-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-one
CID 157910204
(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11008347
methyl 2-[(2R,4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
CID 11107105
(1R,3S,8R,10S)-10-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
CID 11806373
methyl 2-[(3S,4R,4aR,6R,8aS)-3,4-dimethyl-2-oxo-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-6-yl]acetate
CID 163446490

Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one?
The IUPAC name of (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one (CID 11087241) is (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one.
What is the SMILES notation for (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one?
The canonical SMILES for (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one is C[C@]12C[C@H]3O[C@H]4CCC(=O)O[C@@H]4C[C@@H]3O[C@@H]1CCCO2.
What is the InChIKey of (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one?
The InChIKey is OTEOLXUTDPQBBM-BBWHYJIMSA-N. The full InChI is InChI=1S/C15H22O5/c1-15-8-12-11(19-13(15)3-2-6-17-15)7-10-9(18-12)4-5-14(16)20-10/h9-13H,2-8H2,1H3/t9-,10+,11-,12+,13+,15-/m0/s1.
What are the key properties of (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one?
(1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one has a molecular weight of 282.34 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,10S,12R,17S)-17-methyl-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-one is sourced from PubChem (CID 11087241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).