(1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol

C13H22O3 — CID 102322094

IUPAC(1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol
SMILESCOCOC[C@H]1C=CC[C@@H]2[C@@H](O)[C@@H](C)C[C@@H]21
InChIInChI=1S/C13H22O3/c1-9-6-12-10(7-16-8-15-2)4-3-5-11(12)13(9)14/h3-4,9-14H,5-8H2,1-2H3/t9-,10+,11-,12+,13-/m0/s1
InChIKeyOXHWGINAXAYSRA-OFTGVCEQSA-N
MW226.32 g/mol
LogP1.82
Rot. Bonds4

About (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol

(1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol (PubChem CID 102322094) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol
PubChem CID102322094
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol
SMILESCOCOC[C@H]1C=CC[C@@H]2[C@@H](O)[C@@H](C)C[C@@H]21
InChIInChI=1S/C13H22O3/c1-9-6-12-10(7-16-8-15-2)4-3-5-11(12)13(9)14/h3-4,9-14H,5-8H2,1-2H3/t9-,10+,11-,12+,13-/m0/s1
InChIKeyOXHWGINAXAYSRA-OFTGVCEQSA-N
XLogP1.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
The IUPAC name of (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol (CID 102322094) is (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol.
What is the SMILES notation for (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
The canonical SMILES for (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol is COCOC[C@H]1C=CC[C@@H]2[C@@H](O)[C@@H](C)C[C@@H]21.
What is the InChIKey of (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
The InChIKey is OXHWGINAXAYSRA-OFTGVCEQSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-6-12-10(7-16-8-15-2)4-3-5-11(12)13(9)14/h3-4,9-14H,5-8H2,1-2H3/t9-,10+,11-,12+,13-/m0/s1.
What are the key properties of (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol?
(1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol has a molecular weight of 226.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol is sourced from PubChem (CID 102322094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).