(1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol

C19H34O4 — CID 10496388

IUPAC(1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol
SMILESCOCOC(C)(C)CCC/C=C1/[C@H](O)C[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O4/c1-18(2,23-13-22-4)10-6-5-8-14-17(21)12-15-16(20)9-7-11-19(14,15)3/h8,15-17,20-21H,5-7,9-13H2,1-4H3/b14-8-/t15-,16-,17+,19+/m0/s1
InChIKeyAWVDEQUBPYRUJZ-ZBCPDIJASA-N
MW326.48 g/mol
LogP3.41
Rot. Bonds7

About (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol

(1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol (PubChem CID 10496388) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol.

Molecular Properties

Compound Name(1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol
PubChem CID10496388
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol
SMILESCOCOC(C)(C)CCC/C=C1/[C@H](O)C[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O4/c1-18(2,23-13-22-4)10-6-5-8-14-17(21)12-15-16(20)9-7-11-19(14,15)3/h8,15-17,20-21H,5-7,9-13H2,1-4H3/b14-8-/t15-,16-,17+,19+/m0/s1
InChIKeyAWVDEQUBPYRUJZ-ZBCPDIJASA-N
XLogP3.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol?
The IUPAC name of (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol (CID 10496388) is (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol.
What is the SMILES notation for (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol?
The canonical SMILES for (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol is COCOC(C)(C)CCC/C=C1/[C@H](O)C[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol?
The InChIKey is AWVDEQUBPYRUJZ-ZBCPDIJASA-N. The full InChI is InChI=1S/C19H34O4/c1-18(2,23-13-22-4)10-6-5-8-14-17(21)12-15-16(20)9-7-11-19(14,15)3/h8,15-17,20-21H,5-7,9-13H2,1-4H3/b14-8-/t15-,16-,17+,19+/m0/s1.
What are the key properties of (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol?
(1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol has a molecular weight of 326.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,3aR,4S,7aS)-1-[5-(methoxymethoxy)-5-methylhexylidene]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-indene-2,4-diol is sourced from PubChem (CID 10496388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).