(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one

C12H18O2 — CID 95565261

IUPAC(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
SMILESCC(C)[C@@H]1CC[C@]2(C)OC(=O)C=C[C@H]12
InChIInChI=1S/C12H18O2/c1-8(2)9-6-7-12(3)10(9)4-5-11(13)14-12/h4-5,8-10H,6-7H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyMLLDOOXUYGNYNJ-UMNHJUIQSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one

(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one (PubChem CID 95565261) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
PubChem CID95565261
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
SMILESCC(C)[C@@H]1CC[C@]2(C)OC(=O)C=C[C@H]12
InChIInChI=1S/C12H18O2/c1-8(2)9-6-7-12(3)10(9)4-5-11(13)14-12/h4-5,8-10H,6-7H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyMLLDOOXUYGNYNJ-UMNHJUIQSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one with MolForge

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Related Compounds

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CID 85446360
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CID 74051960
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CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one?
The IUPAC name of (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one (CID 95565261) is (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one.
What is the SMILES notation for (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one?
The canonical SMILES for (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one is CC(C)[C@@H]1CC[C@]2(C)OC(=O)C=C[C@H]12.
What is the InChIKey of (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one?
The InChIKey is MLLDOOXUYGNYNJ-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)9-6-7-12(3)10(9)4-5-11(13)14-12/h4-5,8-10H,6-7H2,1-3H3/t9-,10+,12-/m0/s1.
What are the key properties of (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one?
(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one is sourced from PubChem (CID 95565261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).