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

C12H16O2 — CID 101274660

IUPAC(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
SMILESC[C@]12CCC[C@H]1C(=O)C1=C2CCCO1
InChIInChI=1S/C12H16O2/c1-12-6-2-4-8(12)10(13)11-9(12)5-3-7-14-11/h8H,2-7H2,1H3/t8-,12-/m0/s1
InChIKeyYXIHPTMGRHYPAI-UFBFGSQYSA-N
MW192.26 g/mol
LogP2.44
Rot. Bonds

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

(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one (PubChem CID 101274660) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one.

Molecular Properties

Compound Name(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
PubChem CID101274660
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
SMILESC[C@]12CCC[C@H]1C(=O)C1=C2CCCO1
InChIInChI=1S/C12H16O2/c1-12-6-2-4-8(12)10(13)11-9(12)5-3-7-14-11/h8H,2-7H2,1H3/t8-,12-/m0/s1
InChIKeyYXIHPTMGRHYPAI-UFBFGSQYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11412478
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one
CID 11321284
2,3a,6,7,8,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-3,5-dione
CID 11550143
(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11788795
(4bR,8aS)-3,4,4b,5,6,7,8,8a-octahydro-2H-indeno[2,1-b]pyran-9-one
CID 16115538
(6R)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098316

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
The IUPAC name of (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one (CID 101274660) is (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one.
What is the SMILES notation for (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
The canonical SMILES for (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one is C[C@]12CCC[C@H]1C(=O)C1=C2CCCO1.
What is the InChIKey of (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
The InChIKey is YXIHPTMGRHYPAI-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H16O2/c1-12-6-2-4-8(12)10(13)11-9(12)5-3-7-14-11/h8H,2-7H2,1H3/t8-,12-/m0/s1.
What are the key properties of (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one?
(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one has a molecular weight of 192.26 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one is sourced from PubChem (CID 101274660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).