(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone

C18H18O5 — CID 10979942

IUPAC(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone
SMILESCC1=CC(=O)C2=CC(=O)[C@H]3C[C@@H]4OC(=O)[C@@H](C)[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C18H18O5/c1-7-4-12(20)10-6-11(19)9-5-13-14(8(2)17(22)23-13)15(9)18(10,3)16(7)21/h4,6,8-9,13-15H,5H2,1-3H3/t8-,9+,13-,14-,15-,18-/m0/s1
InChIKeyGXMUTBZWMVHHDW-RDHUXEFVSA-N
MW314.34 g/mol
LogP1.41
Rot. Bonds

About (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone

(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone (PubChem CID 10979942) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone.

Molecular Properties

Compound Name(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone
PubChem CID10979942
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone
SMILESCC1=CC(=O)C2=CC(=O)[C@H]3C[C@@H]4OC(=O)[C@@H](C)[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C18H18O5/c1-7-4-12(20)10-6-11(19)9-5-13-14(8(2)17(22)23-13)15(9)18(10,3)16(7)21/h4,6,8-9,13-15H,5H2,1-3H3/t8-,9+,13-,14-,15-,18-/m0/s1
InChIKeyGXMUTBZWMVHHDW-RDHUXEFVSA-N
XLogP1.41
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone?
The IUPAC name of (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone (CID 10979942) is (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone.
What is the SMILES notation for (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone?
The canonical SMILES for (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone is CC1=CC(=O)C2=CC(=O)[C@H]3C[C@@H]4OC(=O)[C@@H](C)[C@@H]4[C@H]3[C@@]2(C)C1=O.
What is the InChIKey of (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone?
The InChIKey is GXMUTBZWMVHHDW-RDHUXEFVSA-N. The full InChI is InChI=1S/C18H18O5/c1-7-4-12(20)10-6-11(19)9-5-13-14(8(2)17(22)23-13)15(9)18(10,3)16(7)21/h4,6,8-9,13-15H,5H2,1-3H3/t8-,9+,13-,14-,15-,18-/m0/s1.
What are the key properties of (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone?
(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone has a molecular weight of 314.34 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone is sourced from PubChem (CID 10979942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).