(3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C20H30O5 — CID 14133662

IUPAC(3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC[C@H]1[C@@H](O[C@H]2OC(=O)[C@H]3[C@H](CC[C@@H]3C)[C@H]2C)OC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C20H30O5/c1-9-5-7-13-11(3)19(23-17(21)15(9)13)25-20-12(4)14-8-6-10(2)16(14)18(22)24-20/h9-16,19-20H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14+,15+,16+,19+,20+/m0/s1
InChIKeyKLFPATKRXRCHCY-YRWVAXNXSA-N
MW350.46 g/mol
LogP3.37
Rot. Bonds2

About (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

(3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 14133662) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID14133662
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC[C@H]1[C@@H](O[C@H]2OC(=O)[C@H]3[C@H](CC[C@@H]3C)[C@H]2C)OC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C20H30O5/c1-9-5-7-13-11(3)19(23-17(21)15(9)13)25-20-12(4)14-8-6-10(2)16(14)18(22)24-20/h9-16,19-20H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14+,15+,16+,19+,20+/m0/s1
InChIKeyKLFPATKRXRCHCY-YRWVAXNXSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 14133662) is (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is C[C@H]1[C@@H](O[C@H]2OC(=O)[C@H]3[C@H](CC[C@@H]3C)[C@H]2C)OC(=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is KLFPATKRXRCHCY-YRWVAXNXSA-N. The full InChI is InChI=1S/C20H30O5/c1-9-5-7-13-11(3)19(23-17(21)15(9)13)25-20-12(4)14-8-6-10(2)16(14)18(22)24-20/h9-16,19-20H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14+,15+,16+,19+,20+/m0/s1.
What are the key properties of (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
(3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR,7S,7aR)-3-[[(3S,4R,4aR,7S,7aR)-4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl]oxy]-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 14133662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).