(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one

C13H18O2 — CID 11195103

IUPAC(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
SMILESCC1(C)C[C@@H]2C3=C(OCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C13H18O2/c1-13(2)6-9-8-4-3-5-15-12(8)11(14)10(9)7-13/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyWDVCKZJVZSWNPC-NXEZZACHSA-N
MW206.28 g/mol
LogP2.69
Rot. Bonds

About (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one

(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one (PubChem CID 11195103) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one.

Molecular Properties

Compound Name(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
PubChem CID11195103
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
SMILESCC1(C)C[C@@H]2C3=C(OCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C13H18O2/c1-13(2)6-9-8-4-3-5-15-12(8)11(14)10(9)7-13/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyWDVCKZJVZSWNPC-NXEZZACHSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
The IUPAC name of (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one (CID 11195103) is (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one.
What is the SMILES notation for (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
The canonical SMILES for (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one is CC1(C)C[C@@H]2C3=C(OCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
The InChIKey is WDVCKZJVZSWNPC-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2)6-9-8-4-3-5-15-12(8)11(14)10(9)7-13/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one has a molecular weight of 206.28 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one is sourced from PubChem (CID 11195103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).