(1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione

C15H16O4 — CID 139584521

IUPAC(1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione
SMILESCC1(C)CC2=C(C1=O)[C@@H]1CO[C@@H]3OC(=O)[C@@]4(C2)C[C@]314
InChIInChI=1S/C15H16O4/c1-13(2)3-7-4-14-6-15(14)8(9(7)10(13)16)5-18-12(15)19-11(14)17/h8,12H,3-6H2,1-2H3/t8-,12+,14+,15+/m0/s1
InChIKeyFOUVOYMRQALSDO-AZEZGGBOSA-N
MW260.29 g/mol
LogP1.59
Rot. Bonds

About (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione

(1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione (PubChem CID 139584521) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione.

Molecular Properties

Compound Name(1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione
PubChem CID139584521
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione
SMILESCC1(C)CC2=C(C1=O)[C@@H]1CO[C@@H]3OC(=O)[C@@]4(C2)C[C@]314
InChIInChI=1S/C15H16O4/c1-13(2)3-7-4-14-6-15(14)8(9(7)10(13)16)5-18-12(15)19-11(14)17/h8,12H,3-6H2,1-2H3/t8-,12+,14+,15+/m0/s1
InChIKeyFOUVOYMRQALSDO-AZEZGGBOSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione?
The IUPAC name of (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione (CID 139584521) is (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione.
What is the SMILES notation for (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione?
The canonical SMILES for (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione is CC1(C)CC2=C(C1=O)[C@@H]1CO[C@@H]3OC(=O)[C@@]4(C2)C[C@]314.
What is the InChIKey of (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione?
The InChIKey is FOUVOYMRQALSDO-AZEZGGBOSA-N. The full InChI is InChI=1S/C15H16O4/c1-13(2)3-7-4-14-6-15(14)8(9(7)10(13)16)5-18-12(15)19-11(14)17/h8,12H,3-6H2,1-2H3/t8-,12+,14+,15+/m0/s1.
What are the key properties of (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione?
(1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione has a molecular weight of 260.29 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,11R,15S)-5,5-dimethyl-10,12-dioxapentacyclo[6.5.2.01,15.03,7.011,15]pentadec-3(7)-ene-6,13-dione is sourced from PubChem (CID 139584521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).