(1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol

C20H34Br2O3 — CID 139079074

IUPAC(1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol
SMILESCC1(C)[C@H](Br)CC[C@]1(C)[C@@]1(O)CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@]2(O)C1
InChIInChI=1S/C20H34Br2O3/c1-15(2)13(21)6-8-17(15,4)19(24)11-10-16(3)14(22)7-9-18(5,23)20(16,25)12-19/h13-14,23-25H,6-12H2,1-5H3/t13-,14+,16-,17+,18-,19-,20-/m1/s1
InChIKeyDYZRLIZHMYKGFR-VWFOVLTISA-N
MW482.30 g/mol
LogP4.54
Rot. Bonds1

About (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol

(1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol (PubChem CID 139079074) has the molecular formula C20H34Br2O3 and a molecular weight of 482.30 g/mol. Its IUPAC name is (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol.

Molecular Properties

Compound Name(1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol
PubChem CID139079074
Molecular FormulaC20H34Br2O3
Molecular Weight482.30 g/mol
Exact Mass480.09
IUPAC Name(1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol
SMILESCC1(C)[C@H](Br)CC[C@]1(C)[C@@]1(O)CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@]2(O)C1
InChIInChI=1S/C20H34Br2O3/c1-15(2)13(21)6-8-17(15,4)19(24)11-10-16(3)14(22)7-9-18(5,23)20(16,25)12-19/h13-14,23-25H,6-12H2,1-5H3/t13-,14+,16-,17+,18-,19-,20-/m1/s1
InChIKeyDYZRLIZHMYKGFR-VWFOVLTISA-N
XLogP4.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol?
The IUPAC name of (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol (CID 139079074) is (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol.
What is the SMILES notation for (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol?
The canonical SMILES for (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol is CC1(C)[C@H](Br)CC[C@]1(C)[C@@]1(O)CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@]2(O)C1.
What is the InChIKey of (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol?
The InChIKey is DYZRLIZHMYKGFR-VWFOVLTISA-N. The full InChI is InChI=1S/C20H34Br2O3/c1-15(2)13(21)6-8-17(15,4)19(24)11-10-16(3)14(22)7-9-18(5,23)20(16,25)12-19/h13-14,23-25H,6-12H2,1-5H3/t13-,14+,16-,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol?
(1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol has a molecular weight of 482.30 g/mol, XLogP of 4.54, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,7R,8aR)-4-bromo-7-[(1S,3R)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-dimethyl-2,3,4,5,6,8-hexahydronaphthalene-1,7,8a-triol is sourced from PubChem (CID 139079074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).