(3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione

C18H22O4 — CID 171342638

IUPAC(3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)OC(=O)[C@@]4(C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C18H22O4/c1-9-11-7-10-5-6-14-17(2,3)22-16(20)18(14,4)12(10)8-13(11)21-15(9)19/h7,12-14H,5-6,8H2,1-4H3/t12-,13-,14-,18+/m1/s1
InChIKeyIJWJGEMUPIOEHB-MMQJMDILSA-N
MW302.37 g/mol
LogP2.93
Rot. Bonds

About (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione

(3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione (PubChem CID 171342638) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione.

Molecular Properties

Compound Name(3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione
PubChem CID171342638
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione
SMILESCC1=C2C=C3CC[C@@H]4C(C)(C)OC(=O)[C@@]4(C)[C@@H]3C[C@H]2OC1=O
InChIInChI=1S/C18H22O4/c1-9-11-7-10-5-6-14-17(2,3)22-16(20)18(14,4)12(10)8-13(11)21-15(9)19/h7,12-14H,5-6,8H2,1-4H3/t12-,13-,14-,18+/m1/s1
InChIKeyIJWJGEMUPIOEHB-MMQJMDILSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione?
The IUPAC name of (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione (CID 171342638) is (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione.
What is the SMILES notation for (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione?
The canonical SMILES for (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione is CC1=C2C=C3CC[C@@H]4C(C)(C)OC(=O)[C@@]4(C)[C@@H]3C[C@H]2OC1=O.
What is the InChIKey of (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione?
The InChIKey is IJWJGEMUPIOEHB-MMQJMDILSA-N. The full InChI is InChI=1S/C18H22O4/c1-9-11-7-10-5-6-14-17(2,3)22-16(20)18(14,4)12(10)8-13(11)21-15(9)19/h7,12-14H,5-6,8H2,1-4H3/t12-,13-,14-,18+/m1/s1.
What are the key properties of (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione?
(3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione has a molecular weight of 302.37 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,10aR,10bS)-3,3,7,10b-tetramethyl-3a,4,5,9a,10,10a-hexahydro-[2]benzofuro[6,7-f][1]benzofuran-1,8-dione is sourced from PubChem (CID 171342638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).