(1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one

C13H18O4 — CID 162410188

IUPAC(1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one
SMILESC[C@@H]1O[C@H]2O[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3O[C@H]2CC1=O
InChIInChI=1S/C13H18O4/c1-6-9(14)5-10-13(15-6)17-12-8-3-2-7(4-8)11(12)16-10/h6-8,10-13H,2-5H2,1H3/t6-,7-,8+,10-,11+,12-,13-/m0/s1
InChIKeyHNMYQKXCOIWBLQ-GWDFCAFTSA-N
MW238.28 g/mol
LogP1.27
Rot. Bonds

About (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one

(1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one (PubChem CID 162410188) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one.

Molecular Properties

Compound Name(1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one
PubChem CID162410188
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one
SMILESC[C@@H]1O[C@H]2O[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3O[C@H]2CC1=O
InChIInChI=1S/C13H18O4/c1-6-9(14)5-10-13(15-6)17-12-8-3-2-7(4-8)11(12)16-10/h6-8,10-13H,2-5H2,1H3/t6-,7-,8+,10-,11+,12-,13-/m0/s1
InChIKeyHNMYQKXCOIWBLQ-GWDFCAFTSA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one?
The IUPAC name of (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one (CID 162410188) is (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one.
What is the SMILES notation for (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one?
The canonical SMILES for (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one is C[C@@H]1O[C@H]2O[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3O[C@H]2CC1=O.
What is the InChIKey of (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one?
The InChIKey is HNMYQKXCOIWBLQ-GWDFCAFTSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-9(14)5-10-13(15-6)17-12-8-3-2-7(4-8)11(12)16-10/h6-8,10-13H,2-5H2,1H3/t6-,7-,8+,10-,11+,12-,13-/m0/s1.
What are the key properties of (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one?
(1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one has a molecular weight of 238.28 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,9S,11R,12S)-6-methyl-3,5,10-trioxatetracyclo[10.2.1.02,11.04,9]pentadecan-7-one is sourced from PubChem (CID 162410188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).