(4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one

C10H17NO2 — CID 143435963

IUPAC(4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESC[C@H]1CC[C@@]2(N)[C@@H](C)COC(=O)[C@@H]12
InChIInChI=1S/C10H17NO2/c1-6-3-4-10(11)7(2)5-13-9(12)8(6)10/h6-8H,3-5,11H2,1-2H3/t6-,7-,8+,10+/m0/s1
InChIKeyGRMMKGXFCPNIAF-QHOPCYEYSA-N
MW183.25 g/mol
LogP0.92
Rot. Bonds

About (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one

(4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 143435963) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID143435963
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESC[C@H]1CC[C@@]2(N)[C@@H](C)COC(=O)[C@@H]12
InChIInChI=1S/C10H17NO2/c1-6-3-4-10(11)7(2)5-13-9(12)8(6)10/h6-8H,3-5,11H2,1-2H3/t6-,7-,8+,10+/m0/s1
InChIKeyGRMMKGXFCPNIAF-QHOPCYEYSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one (CID 143435963) is (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one is C[C@H]1CC[C@@]2(N)[C@@H](C)COC(=O)[C@@H]12.
What is the InChIKey of (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is GRMMKGXFCPNIAF-QHOPCYEYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-3-4-10(11)7(2)5-13-9(12)8(6)10/h6-8H,3-5,11H2,1-2H3/t6-,7-,8+,10+/m0/s1.
What are the key properties of (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
(4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 143435963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).