(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione

C11H14O3 — CID 122182499

IUPAC(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
SMILESC[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C=CC1=O
InChIInChI=1S/C11H14O3/c1-6-5-10-8(3-4-9(6)12)7(2)11(13)14-10/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-/m0/s1
InChIKeyMOWVWDROAUDHNC-WHQQTDPMSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds

About (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione

(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione (PubChem CID 122182499) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione.

Molecular Properties

Compound Name(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
PubChem CID122182499
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
SMILESC[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C=CC1=O
InChIInChI=1S/C11H14O3/c1-6-5-10-8(3-4-9(6)12)7(2)11(13)14-10/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-/m0/s1
InChIKeyMOWVWDROAUDHNC-WHQQTDPMSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione?
The IUPAC name of (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione (CID 122182499) is (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione.
What is the SMILES notation for (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione?
The canonical SMILES for (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione is C[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2C=CC1=O.
What is the InChIKey of (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione?
The InChIKey is MOWVWDROAUDHNC-WHQQTDPMSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-5-10-8(3-4-9(6)12)7(2)11(13)14-10/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-/m0/s1.
What are the key properties of (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione?
(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione has a molecular weight of 194.23 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione is sourced from PubChem (CID 122182499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).