(1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione

C20H24O5 — CID 11371351

IUPAC(1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione
SMILESCC(C)c1cc2c(c(=O)oc1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChIInChI=1S/C20H24O5/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)25-16(11)21/h8,10,13-14H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
InChIKeyYTGHXJOQLAWGEE-PJSUUKDQSA-N
MW344.41 g/mol
LogP3.19
Rot. Bonds1

About (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione

(1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione (PubChem CID 11371351) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione.

Molecular Properties

Compound Name(1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione
PubChem CID11371351
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione
SMILESCC(C)c1cc2c(c(=O)oc1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChIInChI=1S/C20H24O5/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)25-16(11)21/h8,10,13-14H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
InChIKeyYTGHXJOQLAWGEE-PJSUUKDQSA-N
XLogP3.19
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione?
The IUPAC name of (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione (CID 11371351) is (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione.
What is the SMILES notation for (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione?
The canonical SMILES for (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione is CC(C)c1cc2c(c(=O)oc1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O.
What is the InChIKey of (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione?
The InChIKey is YTGHXJOQLAWGEE-PJSUUKDQSA-N. The full InChI is InChI=1S/C20H24O5/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)25-16(11)21/h8,10,13-14H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1.
What are the key properties of (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione?
(1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione has a molecular weight of 344.41 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S)-12,12-dimethyl-6-propan-2-yl-4,17-dioxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),6-diene-3,5,16-trione is sourced from PubChem (CID 11371351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).