(1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione

C16H22O4 — CID 102350851

IUPAC(1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione
SMILESCC1=CC(=O)[C@]2(C)CC[C@@]3(C(C)C)OC(=O)O[C@@]23CC1
InChIInChI=1S/C16H22O4/c1-10(2)15-8-7-14(4)12(17)9-11(3)5-6-16(14,15)20-13(18)19-15/h9-10H,5-8H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyTVGRQLNUPIBPAA-JYJNAYRXSA-N
MW278.35 g/mol
LogP3.40
Rot. Bonds1

About (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione

(1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione (PubChem CID 102350851) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione.

Molecular Properties

Compound Name(1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione
PubChem CID102350851
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione
SMILESCC1=CC(=O)[C@]2(C)CC[C@@]3(C(C)C)OC(=O)O[C@@]23CC1
InChIInChI=1S/C16H22O4/c1-10(2)15-8-7-14(4)12(17)9-11(3)5-6-16(14,15)20-13(18)19-15/h9-10H,5-8H2,1-4H3/t14-,15-,16-/m0/s1
InChIKeyTVGRQLNUPIBPAA-JYJNAYRXSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione?
The IUPAC name of (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione (CID 102350851) is (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione.
What is the SMILES notation for (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione?
The canonical SMILES for (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione is CC1=CC(=O)[C@]2(C)CC[C@@]3(C(C)C)OC(=O)O[C@@]23CC1.
What is the InChIKey of (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione?
The InChIKey is TVGRQLNUPIBPAA-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)15-8-7-14(4)12(17)9-11(3)5-6-16(14,15)20-13(18)19-15/h9-10H,5-8H2,1-4H3/t14-,15-,16-/m0/s1.
What are the key properties of (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione?
(1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione has a molecular weight of 278.35 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R)-8,11-dimethyl-5-propan-2-yl-2,4-dioxatricyclo[6.5.0.01,5]tridec-10-ene-3,9-dione is sourced from PubChem (CID 102350851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).