3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one

C14H20O3 — CID 70199654

IUPAC3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one
SMILESCC1COC2OC3=C(CC12)C(=O)CC(C)(C)C3
InChIInChI=1S/C14H20O3/c1-8-7-16-13-9(8)4-10-11(15)5-14(2,3)6-12(10)17-13/h8-9,13H,4-7H2,1-3H3
InChIKeyMSQZUICSFPXLIQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.66
Rot. Bonds

About 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one

3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one (PubChem CID 70199654) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one
PubChem CID70199654
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one
SMILESCC1COC2OC3=C(CC12)C(=O)CC(C)(C)C3
InChIInChI=1S/C14H20O3/c1-8-7-16-13-9(8)4-10-11(15)5-14(2,3)6-12(10)17-13/h8-9,13H,4-7H2,1-3H3
InChIKeyMSQZUICSFPXLIQ-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one?
The IUPAC name of 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one (CID 70199654) is 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one.
What is the SMILES notation for 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one?
The canonical SMILES for 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one is CC1COC2OC3=C(CC12)C(=O)CC(C)(C)C3.
What is the InChIKey of 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one?
The InChIKey is MSQZUICSFPXLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-7-16-13-9(8)4-10-11(15)5-14(2,3)6-12(10)17-13/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one?
3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-3,3a,4,6,8,9a-hexahydro-2H-furo[2,3-b]chromen-5-one is sourced from PubChem (CID 70199654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).