(3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one

C15H24O4 — CID 95565675

IUPAC(3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)[C@H](C)CC[C@H]2C1=O
InChIInChI=1S/C15H24O4/c1-8(2)18-13-12(16)11-7-6-10(5)15(11,17)14(13)19-9(3)4/h8-11,17H,6-7H2,1-5H3/t10-,11+,15-/m1/s1
InChIKeyQLCVVKQSTFHRLR-JRPNMDOOSA-N
MW268.35 g/mol
LogP2.41
Rot. Bonds4

About (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one

(3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one (PubChem CID 95565675) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one
PubChem CID95565675
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)[C@H](C)CC[C@H]2C1=O
InChIInChI=1S/C15H24O4/c1-8(2)18-13-12(16)11-7-6-10(5)15(11,17)14(13)19-9(3)4/h8-11,17H,6-7H2,1-5H3/t10-,11+,15-/m1/s1
InChIKeyQLCVVKQSTFHRLR-JRPNMDOOSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one (CID 95565675) is (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one is CC(C)OC1=C(OC(C)C)[C@@]2(O)[C@H](C)CC[C@H]2C1=O.
What is the InChIKey of (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one?
The InChIKey is QLCVVKQSTFHRLR-JRPNMDOOSA-N. The full InChI is InChI=1S/C15H24O4/c1-8(2)18-13-12(16)11-7-6-10(5)15(11,17)14(13)19-9(3)4/h8-11,17H,6-7H2,1-5H3/t10-,11+,15-/m1/s1.
What are the key properties of (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one?
(3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one has a molecular weight of 268.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-3a-hydroxy-4-methyl-2,3-di(propan-2-yloxy)-4,5,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 95565675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).