(2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one

C13H20O3 — CID 102322100

IUPAC(2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one
SMILESCOCOC[C@H]1C=CC[C@H]2C(=O)[C@@H](C)C[C@H]12
InChIInChI=1S/C13H20O3/c1-9-6-12-10(7-16-8-15-2)4-3-5-11(12)13(9)14/h3-4,9-12H,5-8H2,1-2H3/t9-,10+,11+,12+/m0/s1
InChIKeyHILPVRRDTIOTRR-IRCOFANPSA-N
MW224.30 g/mol
LogP2.02
Rot. Bonds4

About (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one

(2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one (PubChem CID 102322100) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name(2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one
PubChem CID102322100
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one
SMILESCOCOC[C@H]1C=CC[C@H]2C(=O)[C@@H](C)C[C@H]12
InChIInChI=1S/C13H20O3/c1-9-6-12-10(7-16-8-15-2)4-3-5-11(12)13(9)14/h3-4,9-12H,5-8H2,1-2H3/t9-,10+,11+,12+/m0/s1
InChIKeyHILPVRRDTIOTRR-IRCOFANPSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,4S,7R,7aR)-7-methyl-1-oxo-2,3,3a,4,7,7a-hexahydroindene-4-carboxylate
CID 101604060
2-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 13044074
Ethoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18684327
Butoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161543
Propoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161870
2-Methylpropoxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162048
Propan-2-yloxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162682
1-Ethoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 69022262
1-Butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 69024566
4-(2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
CID 138463470
Methoxymethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 140136415
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one?
The IUPAC name of (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one (CID 102322100) is (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one.
What is the SMILES notation for (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one?
The canonical SMILES for (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one is COCOC[C@H]1C=CC[C@H]2C(=O)[C@@H](C)C[C@H]12.
What is the InChIKey of (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one?
The InChIKey is HILPVRRDTIOTRR-IRCOFANPSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-6-12-10(7-16-8-15-2)4-3-5-11(12)13(9)14/h3-4,9-12H,5-8H2,1-2H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one?
(2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 102322100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).