(3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate

C10H13O4- — CID 7147316

IUPAC(3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESC[C@@]12CC[C@H](C(=O)[O-])[C@]1(C)COC2=O
InChIInChI=1S/C10H14O4/c1-9-4-3-6(7(11)12)10(9,2)5-14-8(9)13/h6H,3-5H2,1-2H3,(H,11,12)/p-1/t6-,9+,10+/m1/s1
InChIKeySDPNUEYMQBGNFH-UASFKTIASA-M
MW197.21 g/mol
LogP-0.28
Rot. Bonds1

About (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate

(3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate (PubChem CID 7147316) has the molecular formula C10H13O4- and a molecular weight of 197.21 g/mol. Its IUPAC name is (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Name(3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate
PubChem CID7147316
Molecular FormulaC10H13O4-
Molecular Weight197.21 g/mol
Exact Mass197.08
IUPAC Name(3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate
SMILESC[C@@]12CC[C@H](C(=O)[O-])[C@]1(C)COC2=O
InChIInChI=1S/C10H14O4/c1-9-4-3-6(7(11)12)10(9,2)5-14-8(9)13/h6H,3-5H2,1-2H3,(H,11,12)/p-1/t6-,9+,10+/m1/s1
InChIKeySDPNUEYMQBGNFH-UASFKTIASA-M
XLogP-0.28
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate?
The IUPAC name of (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate (CID 7147316) is (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate?
The canonical SMILES for (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate is C[C@@]12CC[C@H](C(=O)[O-])[C@]1(C)COC2=O.
What is the InChIKey of (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate?
The InChIKey is SDPNUEYMQBGNFH-UASFKTIASA-M. The full InChI is InChI=1S/C10H14O4/c1-9-4-3-6(7(11)12)10(9,2)5-14-8(9)13/h6H,3-5H2,1-2H3,(H,11,12)/p-1/t6-,9+,10+/m1/s1.
What are the key properties of (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate?
(3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate has a molecular weight of 197.21 g/mol, XLogP of -0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-3a,6a-dimethyl-3-oxo-1,4,5,6-tetrahydrocyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 7147316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).