(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid

C21H35BrO4 — CID 22882733

IUPAC(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid
SMILESCOCO[C@](C)(CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C)C(=O)O
InChIInChI=1S/C21H35BrO4/c1-15(7-5-12-21(3,19(23)24)26-14-25-4)17-9-10-18-16(13-22)8-6-11-20(17,18)2/h13,15,17-18H,5-12,14H2,1-4H3,(H,23,24)/b16-13+/t15-,17-,18?,20-,21-/m1/s1
InChIKeyWZQAGDAUILVTSR-RCMJLMOBSA-N
MW431.41 g/mol
LogP5.75
Rot. Bonds9

About (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid

(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid (PubChem CID 22882733) has the molecular formula C21H35BrO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid
PubChem CID22882733
Molecular FormulaC21H35BrO4
Molecular Weight431.41 g/mol
Exact Mass430.17
IUPAC Name(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid
SMILESCOCO[C@](C)(CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C)C(=O)O
InChIInChI=1S/C21H35BrO4/c1-15(7-5-12-21(3,19(23)24)26-14-25-4)17-9-10-18-16(13-22)8-6-11-20(17,18)2/h13,15,17-18H,5-12,14H2,1-4H3,(H,23,24)/b16-13+/t15-,17-,18?,20-,21-/m1/s1
InChIKeyWZQAGDAUILVTSR-RCMJLMOBSA-N
XLogP5.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid?
The IUPAC name of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid (CID 22882733) is (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid.
What is the SMILES notation for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid?
The canonical SMILES for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid is COCO[C@](C)(CCC[C@@H](C)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C)C(=O)O.
What is the InChIKey of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid?
The InChIKey is WZQAGDAUILVTSR-RCMJLMOBSA-N. The full InChI is InChI=1S/C21H35BrO4/c1-15(7-5-12-21(3,19(23)24)26-14-25-4)17-9-10-18-16(13-22)8-6-11-20(17,18)2/h13,15,17-18H,5-12,14H2,1-4H3,(H,23,24)/b16-13+/t15-,17-,18?,20-,21-/m1/s1.
What are the key properties of (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid?
(2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid has a molecular weight of 431.41 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(methoxymethoxy)-2-methylheptanoic acid is sourced from PubChem (CID 22882733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).