(1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione

C17H18O3 — CID 10730750

IUPAC(1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione
SMILESC[C@@]12CCC[C@]3(C)c4ccccc4C(=O)C(OC1=O)[C@@H]23
InChIInChI=1S/C17H18O3/c1-16-8-5-9-17(2)14(16)13(20-15(17)19)12(18)10-6-3-4-7-11(10)16/h3-4,6-7,13-14H,5,8-9H2,1-2H3/t13?,14-,16-,17+/m1/s1
InChIKeyRKBXXUPYGSAAEK-MDKVJWTPSA-N
MW270.33 g/mol
LogP2.87
Rot. Bonds

About (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione

(1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione (PubChem CID 10730750) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione.

Molecular Properties

Compound Name(1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione
PubChem CID10730750
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione
SMILESC[C@@]12CCC[C@]3(C)c4ccccc4C(=O)C(OC1=O)[C@@H]23
InChIInChI=1S/C17H18O3/c1-16-8-5-9-17(2)14(16)13(20-15(17)19)12(18)10-6-3-4-7-11(10)16/h3-4,6-7,13-14H,5,8-9H2,1-2H3/t13?,14-,16-,17+/m1/s1
InChIKeyRKBXXUPYGSAAEK-MDKVJWTPSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione?
The IUPAC name of (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione (CID 10730750) is (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione.
What is the SMILES notation for (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione?
The canonical SMILES for (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione is C[C@@]12CCC[C@]3(C)c4ccccc4C(=O)C(OC1=O)[C@@H]23.
What is the InChIKey of (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione?
The InChIKey is RKBXXUPYGSAAEK-MDKVJWTPSA-N. The full InChI is InChI=1S/C17H18O3/c1-16-8-5-9-17(2)14(16)13(20-15(17)19)12(18)10-6-3-4-7-11(10)16/h3-4,6-7,13-14H,5,8-9H2,1-2H3/t13?,14-,16-,17+/m1/s1.
What are the key properties of (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione?
(1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione has a molecular weight of 270.33 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione is sourced from PubChem (CID 10730750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).