(3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione

C16H20O4 — CID 18610603

IUPAC(3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione
SMILESCC1=C2O[C@@H]3C(=C(C)C(=O)C3(C)C)O[C@H]2C(C)(C)C1=O
InChIInChI=1S/C16H20O4/c1-7-9-13(15(3,4)11(7)17)20-10-8(2)12(18)16(5,6)14(10)19-9/h13-14H,1-6H3/t13-,14-/m1/s1
InChIKeySAHXOBBCQKFCPT-ZIAGYGMSSA-N
MW276.33 g/mol
LogP2.54
Rot. Bonds

About (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione

(3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione (PubChem CID 18610603) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione.

Molecular Properties

Compound Name(3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione
PubChem CID18610603
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione
SMILESCC1=C2O[C@@H]3C(=C(C)C(=O)C3(C)C)O[C@H]2C(C)(C)C1=O
InChIInChI=1S/C16H20O4/c1-7-9-13(15(3,4)11(7)17)20-10-8(2)12(18)16(5,6)14(10)19-9/h13-14H,1-6H3/t13-,14-/m1/s1
InChIKeySAHXOBBCQKFCPT-ZIAGYGMSSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione?
The IUPAC name of (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione (CID 18610603) is (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione.
What is the SMILES notation for (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione?
The canonical SMILES for (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione is CC1=C2O[C@@H]3C(=C(C)C(=O)C3(C)C)O[C@H]2C(C)(C)C1=O.
What is the InChIKey of (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione?
The InChIKey is SAHXOBBCQKFCPT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20O4/c1-7-9-13(15(3,4)11(7)17)20-10-8(2)12(18)16(5,6)14(10)19-9/h13-14H,1-6H3/t13-,14-/m1/s1.
What are the key properties of (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione?
(3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione has a molecular weight of 276.33 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione is sourced from PubChem (CID 18610603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).