(3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one

C18H30O4 — CID 102068368

IUPAC(3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@]2(C)[C@H](C)[C@@H](C)[C@@H](C)[C@]2(O)C1=O
InChIInChI=1S/C18H30O4/c1-9(2)21-14-15(19)18(20)13(7)11(5)12(6)17(18,8)16(14)22-10(3)4/h9-13,20H,1-8H3/t11-,12-,13-,17+,18+/m1/s1
InChIKeyGNQHNRVUAGVMDE-UGXSIPOYSA-N
MW310.43 g/mol
LogP3.29
Rot. Bonds4

About (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one

(3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (PubChem CID 102068368) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
PubChem CID102068368
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@]2(C)[C@H](C)[C@@H](C)[C@@H](C)[C@]2(O)C1=O
InChIInChI=1S/C18H30O4/c1-9(2)21-14-15(19)18(20)13(7)11(5)12(6)17(18,8)16(14)22-10(3)4/h9-13,20H,1-8H3/t11-,12-,13-,17+,18+/m1/s1
InChIKeyGNQHNRVUAGVMDE-UGXSIPOYSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (CID 102068368) is (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is CC(C)OC1=C(OC(C)C)[C@]2(C)[C@H](C)[C@@H](C)[C@@H](C)[C@]2(O)C1=O.
What is the InChIKey of (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The InChIKey is GNQHNRVUAGVMDE-UGXSIPOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-9(2)21-14-15(19)18(20)13(7)11(5)12(6)17(18,8)16(14)22-10(3)4/h9-13,20H,1-8H3/t11-,12-,13-,17+,18+/m1/s1.
What are the key properties of (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
(3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one has a molecular weight of 310.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 102068368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).