(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one

C18H24O2 — CID 10730911

IUPAC(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESCC1C(=O)C[C@H]2CC(C)(C)[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C18H24O2/c1-12-15(19)9-14-10-18(2,3)17(16(12)14)20-11-13-7-5-4-6-8-13/h4-8,12,14,16-17H,9-11H2,1-3H3/t12?,14-,16-,17+/m0/s1
InChIKeyWVDDNQOADYUTFQ-RYLNMFRWSA-N
MW272.39 g/mol
LogP3.84
Rot. Bonds3

About (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one

(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 10730911) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID10730911
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESCC1C(=O)C[C@H]2CC(C)(C)[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C18H24O2/c1-12-15(19)9-14-10-18(2,3)17(16(12)14)20-11-13-7-5-4-6-8-13/h4-8,12,14,16-17H,9-11H2,1-3H3/t12?,14-,16-,17+/m0/s1
InChIKeyWVDDNQOADYUTFQ-RYLNMFRWSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one with MolForge

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Related Compounds

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N-(3,3-dimethyl-2-phenylmethoxycyclobutyl)-4,6-dimethylpyrimidin-2-amine
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(1R,2S,5R)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
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(1,2-dimethyl-3-phenylmethoxycyclopropyl)oxymethylbenzene
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[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
benzyl (3aS,6aR)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
CID 54298428
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 10730911) is (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is CC1C(=O)C[C@H]2CC(C)(C)[C@H](OCc3ccccc3)[C@@H]12.
What is the InChIKey of (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is WVDDNQOADYUTFQ-RYLNMFRWSA-N. The full InChI is InChI=1S/C18H24O2/c1-12-15(19)9-14-10-18(2,3)17(16(12)14)20-11-13-7-5-4-6-8-13/h4-8,12,14,16-17H,9-11H2,1-3H3/t12?,14-,16-,17+/m0/s1.
What are the key properties of (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one?
(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 272.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 10730911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).