(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one

C15H20O3 — CID 162401574

IUPAC(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
SMILESC#CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C(=O)[C@H]1C(OC)OC
InChIInChI=1S/C15H20O3/c1-5-6-10-11-8-7-9(2)12(11)14(16)13(10)15(17-3)18-4/h1,7-13,15H,6H2,2-4H3/t9-,10+,11+,12+,13-/m0/s1
InChIKeyFVWSVVBLYAJVFQ-CLPYTZEMSA-N
MW248.32 g/mol
LogP1.88
Rot. Bonds4

About (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one

(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one (PubChem CID 162401574) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
PubChem CID162401574
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
SMILESC#CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C(=O)[C@H]1C(OC)OC
InChIInChI=1S/C15H20O3/c1-5-6-10-11-8-7-9(2)12(11)14(16)13(10)15(17-3)18-4/h1,7-13,15H,6H2,2-4H3/t9-,10+,11+,12+,13-/m0/s1
InChIKeyFVWSVVBLYAJVFQ-CLPYTZEMSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-(3-trimethylsilylprop-2-ynyl)-3,3a,6,6a-tetrahydro-2H-pentalen-1-one
CID 11198011
1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 10491021
1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 13040124
(1S,3R,4R)-7-(dimethoxymethyl)-3-hexylbicyclo[2.2.1]hept-5-en-2-one
CID 21634500
(1S,3S,4R)-7-(dimethoxymethyl)-3-hexylbicyclo[2.2.1]hept-5-en-2-one
CID 21634501
(3S,3aR,6aR)-3-(methoxymethoxymethyl)-5,6,6-trimethyl-3-prop-2-enyl-3a,6a-dihydro-1H-pentalen-2-one
CID 101851263

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one (CID 162401574) is (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one is C#CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C(=O)[C@H]1C(OC)OC.
What is the InChIKey of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
The InChIKey is FVWSVVBLYAJVFQ-CLPYTZEMSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-6-10-11-8-7-9(2)12(11)14(16)13(10)15(17-3)18-4/h1,7-13,15H,6H2,2-4H3/t9-,10+,11+,12+,13-/m0/s1.
What are the key properties of (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one?
(2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one has a molecular weight of 248.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6S,6aR)-2-(dimethoxymethyl)-6-methyl-3-prop-2-ynyl-3,3a,6,6a-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 162401574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).